(6R)-12-cyclopropyl-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

C51H52F2N10O6 — CID 177035330

About (6R)-12-cyclopropyl-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-cyclopropyl-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 177035330) has the molecular formula C51H52F2N10O6 and a molecular weight of 939.04 g/mol. Its IUPAC name is (6R)-12-cyclopropyl-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-cyclopropyl-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: 177035330
• Molecular Formula: C51H52F2N10O6
• Molecular Weight: 939.04 g/mol
• Exact Mass: 938.40
• IUPAC Name: (6R)-12-cyclopropyl-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
• SMILES: Cc1cc(-n2nc3c(c2N2C[C@@H]4COc5cc6c(cnn6C6CC6)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
• InChI: InChI=1S/C51H52F2N10O6/c1-25-15-33(16-26(2)42(25)52)63-45(59-23-34-24-67-40-19-38-35(22-54-62(38)32-8-9-32)43(53)44(40)60(34)49(59)66)41-28(4)58(13-11-36(41)56-63)46(64)39-18-31-17-29(30-12-14-68-50(5,6)21-30)7-10-37(31)61(39)51(20-27(51)3)47-55-48(65)69-57-47/h7,10,15-19,22,27-28,30,32,34H,8-9,11-14,20-21,23-24H2,1-6H3,(H,55,57,65)/t27-,28-,30-,34+,51-/m0/s1
• InChIKey: YVQPTAQJVGXCMC-DXTDRLJQSA-N
• XLogP: 8.51
• TPSA: 161.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.04
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6R)-12-cyclopropyl-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-cyclopropyl-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 177035330) is (6R)-12-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(cnn6C6CC6)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-cyclopropyl-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 YVQPTAQJVGXCMC-DXTDRLJQSA-N. The full InChI is InChI=1S/C51H52F2N10O6/c1-25-15-33(16-26(2)42(25)52)63-45(59-23-34-24-67-40-19-38-35(22-54-62(38)32-8-9-32)43(53)44(40)60(34)49(59)66)41-28(4)58(13-11-36(41)56-63)46(64)39-18-31-17-29(30-12-14-68-50(5,6)21-30)7-10-37(31)61(39)51(20-27(51)3)47-55-48(65)69-57-47/h7,10,15-19,22,27-28,30,32,34H,8-9,11-14,20-21,23-24H2,1-6H3,(H,55,57,65)/t27-,28-,30-,34+,51-/m0/s1.

What are the key properties of (6R)-12-cyclopropyl-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-cyclopropyl-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 939.04 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-12-cyclopropyl-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 177035330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).