(20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine

C74H67F3N16O3 — CID 164991196

IUPAC(20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1cncc(F)c1C2.CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1ncc(F)cc1C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1c(F)cncc1-2
InChIInChI=1S/2C25H24FN5O.C24H19FN6O/c1-4-31-24-16(11-30-31)8-20-21(12-28-13-22(20)26)18-6-5-14(2)7-19(18)15(3)32-23-9-17(24)10-29-25(23)27;1-4-31-24-17(12-30-31)8-16-9-19(26)13-28-23(16)20-6-5-14(2)7-21(20)15(3)32-22-10-18(24)11-29-25(22)27;1-13-3-4-16-17(5-13)14(2)32-22-6-15(8-29-24(22)27)23-21(7-26)30-12-31(23)11-19-18(16)9-28-10-20(19)25/h2*5-7,9-13,15H,4,8H2,1-3H3,(H2,27,29);3-6,8-10,12,14H,11H2,1-2H3,(H2,27,29)/t2*15-;14-/m111/s1
InChIKeyGWKUKJIMYCDXLV-DZVRXRCWSA-N
MW1285.45 g/mol
LogP14.61
Rot. Bonds2

About (20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine

(20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine (PubChem CID 164991196) has the molecular formula C74H67F3N16O3 and a molecular weight of 1285.45 g/mol. Its IUPAC name is (20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine.

Molecular Properties

Compound Name(20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
PubChem CID164991196
Molecular FormulaC74H67F3N16O3
Molecular Weight1285.45 g/mol
Exact Mass1284.55
IUPAC Name(20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1cncc(F)c1C2.CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1ncc(F)cc1C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1c(F)cncc1-2
InChIInChI=1S/2C25H24FN5O.C24H19FN6O/c1-4-31-24-16(11-30-31)8-20-21(12-28-13-22(20)26)18-6-5-14(2)7-19(18)15(3)32-23-9-17(24)10-29-25(23)27;1-4-31-24-17(12-30-31)8-16-9-19(26)13-28-23(16)20-6-5-14(2)7-21(20)15(3)32-22-10-18(24)11-29-25(22)27;1-13-3-4-16-17(5-13)14(2)32-22-6-15(8-29-24(22)27)23-21(7-26)30-12-31(23)11-19-18(16)9-28-10-20(19)25/h2*5-7,9-13,15H,4,8H2,1-3H3,(H2,27,29);3-6,8-10,12,14H,11H2,1-2H3,(H2,27,29)/t2*15-;14-/m111/s1
InChIKeyGWKUKJIMYCDXLV-DZVRXRCWSA-N
XLogP14.61
TPSA260.34 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.45
LogP ≤ 514.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze (20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine with MolForge

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Related Compounds

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US10112942, Example 507
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US10112942, Example 472
CID 134436634
US10112942, Example 470
CID 134436862
22-Amino-16-fluoro-4,19-dimethyl-20-oxa-4,5,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,9,11,13(18),14,16,21,23-decaene-3-carbonitrile
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(19R)-22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
CID 118002859
4-[5-(4-methylpiperidin-1-yl)-1-[[(2S)-morpholin-2-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;4-[1-[[(3S)-pyrrolidin-3-yl]methyl]-5-(2,2,2-trifluoroethoxy)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 122621367
22-Amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
CID 123945827
8-[5-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-6-methoxyimidazo[1,2-a]pyridine-3-carbonitrile
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4-[6-[6-[(2-Methoxy-4-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-[2-(trifluoromethyl)-2,7-diazaspiro[4.4]nonan-7-yl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
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4-[5-Fluoro-6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 156223012

Frequently Asked Questions

What is the IUPAC name of (20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The IUPAC name of (20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine (CID 164991196) is (20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine.
What is the SMILES notation for (20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The canonical SMILES for (20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine is CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1cncc(F)c1C2.CCn1ncc2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(C)ccc1-c1ncc(F)cc1C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)ncn1Cc1c(F)cncc1-2.
What is the InChIKey of (20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The InChIKey is GWKUKJIMYCDXLV-DZVRXRCWSA-N. The full InChI is InChI=1S/2C25H24FN5O.C24H19FN6O/c1-4-31-24-16(11-30-31)8-20-21(12-28-13-22(20)26)18-6-5-14(2)7-19(18)15(3)32-23-9-17(24)10-29-25(23)27;1-4-31-24-17(12-30-31)8-16-9-19(26)13-28-23(16)20-6-5-14(2)7-21(20)15(3)32-22-10-18(24)11-29-25(22)27;1-13-3-4-16-17(5-13)14(2)32-22-6-15(8-29-24(22)27)23-21(7-26)30-12-31(23)11-19-18(16)9-28-10-20(19)25/h2*5-7,9-13,15H,4,8H2,1-3H3,(H2,27,29);3-6,8-10,12,14H,11H2,1-2H3,(H2,27,29)/t2*15-;14-/m111/s1.
What are the key properties of (20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
(20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine has a molecular weight of 1285.45 g/mol, XLogP of 14.61, 2 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-23-amino-9-fluoro-17,20-dimethyl-21-oxa-4,6,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8,10,12,14(19),15,17,22,24-undecaene-3-carbonitrile;(20R)-3-ethyl-9-fluoro-17,20-dimethyl-21-oxa-3,4,11,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine;(20R)-3-ethyl-10-fluoro-17,20-dimethyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine is sourced from PubChem (CID 164991196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).