(6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one

C52H54F2N10O6 — CID 177035314

IUPAC(6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one
SMILESCc1cc(-n2nc3c(c2N2C[C@@H]4COc5cc6c(cnn6CC6CC6)c(F)c5N4C2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
InChIInChI=1S/C52H54F2N10O6/c1-26-15-34(16-27(2)43(26)53)64-46(60-24-35-25-68-41-19-39-36(22-55-61(39)23-30-7-8-30)44(54)45(41)62(35)50(60)67)42-29(4)59(13-11-37(42)57-64)47(65)40-18-33-17-31(32-12-14-69-51(5,6)21-32)9-10-38(33)63(40)52(20-28(52)3)48-56-49(66)70-58-48/h9-10,15-19,22,28-30,32,35H,7-8,11-14,20-21,23-25H2,1-6H3,(H,56,58,66)/t28-,29-,32-,35+,52-/m0/s1
InChIKeyKKKDGRUUTZICIP-LWFQXWPUSA-N
MW953.06 g/mol
LogP8.58
Rot. Bonds8

About (6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one

(6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one (PubChem CID 177035314) has the molecular formula C52H54F2N10O6 and a molecular weight of 953.06 g/mol. Its IUPAC name is (6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one.

Molecular Properties

Compound Name(6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one
PubChem CID177035314
Molecular FormulaC52H54F2N10O6
Molecular Weight953.06 g/mol
Exact Mass952.42
IUPAC Name(6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one
SMILESCc1cc(-n2nc3c(c2N2C[C@@H]4COc5cc6c(cnn6CC6CC6)c(F)c5N4C2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
InChIInChI=1S/C52H54F2N10O6/c1-26-15-34(16-27(2)43(26)53)64-46(60-24-35-25-68-41-19-39-36(22-55-61(39)23-30-7-8-30)44(54)45(41)62(35)50(60)67)42-29(4)59(13-11-37(42)57-64)47(65)40-18-33-17-31(32-12-14-69-51(5,6)21-32)9-10-38(33)63(40)52(20-28(52)3)48-56-49(66)70-58-48/h9-10,15-19,22,28-30,32,35H,7-8,11-14,20-21,23-25H2,1-6H3,(H,56,58,66)/t28-,29-,32-,35+,52-/m0/s1
InChIKeyKKKDGRUUTZICIP-LWFQXWPUSA-N
XLogP8.58
TPSA161.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.06
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one?
The IUPAC name of (6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one (CID 177035314) is (6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one.
What is the SMILES notation for (6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one?
The canonical SMILES for (6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one is Cc1cc(-n2nc3c(c2N2C[C@@H]4COc5cc6c(cnn6CC6CC6)c(F)c5N4C2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F.
What is the InChIKey of (6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one?
The InChIKey is KKKDGRUUTZICIP-LWFQXWPUSA-N. The full InChI is InChI=1S/C52H54F2N10O6/c1-26-15-34(16-27(2)43(26)53)64-46(60-24-35-25-68-41-19-39-36(22-55-61(39)23-30-7-8-30)44(54)45(41)62(35)50(60)67)42-29(4)59(13-11-37(42)57-64)47(65)40-18-33-17-31(32-12-14-69-51(5,6)21-32)9-10-38(33)63(40)52(20-28(52)3)48-56-49(66)70-58-48/h9-10,15-19,22,28-30,32,35H,7-8,11-14,20-21,23-25H2,1-6H3,(H,56,58,66)/t28-,29-,32-,35+,52-/m0/s1.
What are the key properties of (6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one?
(6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one has a molecular weight of 953.06 g/mol, XLogP of 8.58, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-12-(cyclopropylmethyl)-4-[(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-16-fluoro-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one is sourced from PubChem (CID 177035314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).