3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane

C53H57F2N11O3 — CID 165029785

IUPAC3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane
SMILESC.CCn1nc(OC)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C(F)F)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(CC3CC3)cnn1Cc1cccnc1-2
InChIInChI=1S/C27H27N5O.C25H26F2N6O2.CH4/c1-16-5-8-22-23(10-16)17(2)33-24-12-21(13-30-27(24)28)26-20(11-18-6-7-18)14-31-32(26)15-19-4-3-9-29-25(19)22;1-5-32-22-15-9-21(24(28)29-12-15)35-14(3)17-8-13(2)6-7-20(17)33-16(11-19(30-33)23(26)27)10-18(22)25(31-32)34-4;/h3-5,8-10,12-14,17-18H,6-7,11,15H2,1-2H3,(H2,28,30);6-9,11-12,14,23H,5,10H2,1-4H3,(H2,28,29);1H4
InChIKeyMLSKDOYRTQVRDJ-UHFFFAOYSA-N
MW934.11 g/mol
LogP11.02
Rot. Bonds5

About 3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane

3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane (PubChem CID 165029785) has the molecular formula C53H57F2N11O3 and a molecular weight of 934.11 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane
PubChem CID165029785
Molecular FormulaC53H57F2N11O3
Molecular Weight934.11 g/mol
Exact Mass933.46
IUPAC Name3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane
SMILESC.CCn1nc(OC)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C(F)F)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(CC3CC3)cnn1Cc1cccnc1-2
InChIInChI=1S/C27H27N5O.C25H26F2N6O2.CH4/c1-16-5-8-22-23(10-16)17(2)33-24-12-21(13-30-27(24)28)26-20(11-18-6-7-18)14-31-32(26)15-19-4-3-9-29-25(19)22;1-5-32-22-15-9-21(24(28)29-12-15)35-14(3)17-8-13(2)6-7-20(17)33-16(11-19(30-33)23(26)27)10-18(22)25(31-32)34-4;/h3-5,8-10,12-14,17-18H,6-7,11,15H2,1-2H3,(H2,28,30);6-9,11-12,14,23H,5,10H2,1-4H3,(H2,28,29);1H4
InChIKeyMLSKDOYRTQVRDJ-UHFFFAOYSA-N
XLogP11.02
TPSA171.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.11
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane with MolForge

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Related Compounds

5-[5-[(1S,5R)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 118161629
5-[5-[(1S,5R)-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 118161654
3-(difluoromethoxy)-5-[5-[(1R,5S)-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
CID 118161817
5-[1-Butan-2-yl-5-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 123351670
3-(Difluoromethoxy)-5-[5-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
CID 123530039
5-[1-Butan-2-yl-5-[1-methyl-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 123557410
5-[2-[[4-[4-[6-Amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine
CID 130238689
5-[5-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 140678152
5-[5-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 140678167
3-(difluoromethoxy)-5-[5-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
CID 140678174
6-Fluoro-3-[1-[1-(oxan-2-yl)-5-pyrazol-1-ylindazol-6-yl]ethoxy]quinolin-2-amine
CID 146591946
1-[9-[(E)-4-[6-(1-aminoethenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-8-[[4-(trifluoromethyl)phenyl]methoxy]pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indol-6-yl]ethenamine
CID 156332006

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane?
The IUPAC name of 3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane (CID 165029785) is 3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane.
What is the SMILES notation for 3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane?
The canonical SMILES for 3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane is C.CCn1nc(OC)c2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-n1nc(C(F)F)cc1C2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(CC3CC3)cnn1Cc1cccnc1-2.
What is the InChIKey of 3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane?
The InChIKey is MLSKDOYRTQVRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O.C25H26F2N6O2.CH4/c1-16-5-8-22-23(10-16)17(2)33-24-12-21(13-30-27(24)28)26-20(11-18-6-7-18)14-31-32(26)15-19-4-3-9-29-25(19)22;1-5-32-22-15-9-21(24(28)29-12-15)35-14(3)17-8-13(2)6-7-20(17)33-16(11-19(30-33)23(26)27)10-18(22)25(31-32)34-4;/h3-5,8-10,12-14,17-18H,6-7,11,15H2,1-2H3,(H2,28,30);6-9,11-12,14,23H,5,10H2,1-4H3,(H2,28,29);1H4.
What are the key properties of 3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane?
3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane has a molecular weight of 934.11 g/mol, XLogP of 11.02, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-17,20-dimethyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine;10-(difluoromethyl)-3-ethyl-5-methoxy-16,19-dimethyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine;methane is sourced from PubChem (CID 165029785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).