(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile

C23H21FN6OS — CID 166833156

IUPAC(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile
SMILESCC1NC2=C(S1)c1ccc(F)cc1[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1C2
InChIInChI=1S/C23H21FN6OS/c1-11-16-7-14(24)4-5-15(16)22-17(28-12(2)32-22)8-19-21(18(9-25)29-30(19)3)13-6-20(31-11)23(26)27-10-13/h4-7,10-12,28H,8H2,1-3H3,(H2,26,27)/t11-,12?/m1/s1
InChIKeyWSMPWBWQFVPRJP-JHJMLUEUSA-N
MW448.53 g/mol
LogP4.12
Rot. Bonds

About (19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile

(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile (PubChem CID 166833156) has the molecular formula C23H21FN6OS and a molecular weight of 448.53 g/mol. Its IUPAC name is (19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile
PubChem CID166833156
Molecular FormulaC23H21FN6OS
Molecular Weight448.53 g/mol
Exact Mass448.15
IUPAC Name(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile
SMILESCC1NC2=C(S1)c1ccc(F)cc1[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1C2
InChIInChI=1S/C23H21FN6OS/c1-11-16-7-14(24)4-5-15(16)22-17(28-12(2)32-22)8-19-21(18(9-25)29-30(19)3)13-6-20(31-11)23(26)27-10-13/h4-7,10-12,28H,8H2,1-3H3,(H2,26,27)/t11-,12?/m1/s1
InChIKeyWSMPWBWQFVPRJP-JHJMLUEUSA-N
XLogP4.12
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile with MolForge

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Related Compounds

14-Fluoro-3-methyl-10,18-dioxa-3,4,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),4,11(16),12,14,19,21-octaen-20-amine
CID 71732092
20-Amino-14-fluoro-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2(6),3,11(16),12,14,19,21-octaene-3-carbonitrile
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19-Amino-13-fluoro-9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile
CID 71732095
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CID 90644196
(17R)-20-amino-14-fluoro-4,17-dimethyl-10,18-dioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile
CID 90644197
3-(1-Phenylethoxy)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 59599420
4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-1-methylpyrazole-3-carbonitrile
CID 76322031
3-[1-(5-Fluoro-2-methoxyphenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 146185163
3-[(1R)-1-(2,5-difluorophenyl)ethoxy]-5-(5-methyl-1H-pyrazol-4-yl)pyridin-2-amine
CID 76332881
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CID 76332882

Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile (CID 166833156) is (19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile is CC1NC2=C(S1)c1ccc(F)cc1[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1C2.
What is the InChIKey of (19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile?
The InChIKey is WSMPWBWQFVPRJP-JHJMLUEUSA-N. The full InChI is InChI=1S/C23H21FN6OS/c1-11-16-7-14(24)4-5-15(16)22-17(28-12(2)32-22)8-19-21(18(9-25)29-30(19)3)13-6-20(31-11)23(26)27-10-13/h4-7,10-12,28H,8H2,1-3H3,(H2,26,27)/t11-,12?/m1/s1.
What are the key properties of (19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile?
(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile has a molecular weight of 448.53 g/mol, XLogP of 4.12, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-11-thia-4,5,9,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),13(18),14,16,21,23-nonaene-3-carbonitrile is sourced from PubChem (CID 166833156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).