(6R)-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-12-(trideuteriomethyl)-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one

C49H50F2N10O6 — CID 177035269

IUPAC(6R)-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-12-(trideuteriomethyl)-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one
SMILES[2H]C([2H])([2H])n1ncc2c(F)c3c(cc21)OC[C@H]1CN(c2c4c(nn2-c2cc(C)c(F)c(C)c2)CCN(C(=O)c2cc5cc([C@H]6CCOC(C)(C)C6)ccc5n2[C@@]2(c5noc(=O)[nH]5)C[C@@H]2C)[C@H]4C)C(=O)N31
InChIInChI=1S/C49H50F2N10O6/c1-24-14-31(15-25(2)40(24)50)61-43(58-22-32-23-65-38-18-36-33(21-52-56(36)7)41(51)42(38)59(32)47(58)64)39-27(4)57(12-10-34(39)54-61)44(62)37-17-30-16-28(29-11-13-66-48(5,6)20-29)8-9-35(30)60(37)49(19-26(49)3)45-53-46(63)67-55-45/h8-9,14-18,21,26-27,29,32H,10-13,19-20,22-23H2,1-7H3,(H,53,55,63)/t26-,27-,29-,32+,49-/m0/s1/i7D3
InChIKeyAQSMPBGBMXPHSJ-USTRUVASSA-N
MW916.02 g/mol
LogP7.71
Rot. Bonds7

About (6R)-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-12-(trideuteriomethyl)-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one

(6R)-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-12-(trideuteriomethyl)-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 177035269) has the molecular formula C49H50F2N10O6 and a molecular weight of 916.02 g/mol. Its IUPAC name is (6R)-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-12-(trideuteriomethyl)-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)-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-12-(trideuteriomethyl)-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one
PubChem CID177035269
Molecular FormulaC49H50F2N10O6
Molecular Weight916.02 g/mol
Exact Mass915.41
IUPAC Name(6R)-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-12-(trideuteriomethyl)-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one
SMILES[2H]C([2H])([2H])n1ncc2c(F)c3c(cc21)OC[C@H]1CN(c2c4c(nn2-c2cc(C)c(F)c(C)c2)CCN(C(=O)c2cc5cc([C@H]6CCOC(C)(C)C6)ccc5n2[C@@]2(c5noc(=O)[nH]5)C[C@@H]2C)[C@H]4C)C(=O)N31
InChIInChI=1S/C49H50F2N10O6/c1-24-14-31(15-25(2)40(24)50)61-43(58-22-32-23-65-38-18-36-33(21-52-56(36)7)41(51)42(38)59(32)47(58)64)39-27(4)57(12-10-34(39)54-61)44(62)37-17-30-16-28(29-11-13-66-48(5,6)20-29)8-9-35(30)60(37)49(19-26(49)3)45-53-46(63)67-55-45/h8-9,14-18,21,26-27,29,32H,10-13,19-20,22-23H2,1-7H3,(H,53,55,63)/t26-,27-,29-,32+,49-/m0/s1/i7D3
InChIKeyAQSMPBGBMXPHSJ-USTRUVASSA-N
XLogP7.71
TPSA161.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.02
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (6R)-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-12-(trideuteriomethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R)-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-12-(trideuteriomethyl)-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)-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-12-(trideuteriomethyl)-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one (CID 177035269) is (6R)-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-12-(trideuteriomethyl)-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)-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-12-(trideuteriomethyl)-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)-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-12-(trideuteriomethyl)-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one is [2H]C([2H])([2H])n1ncc2c(F)c3c(cc21)OC[C@H]1CN(c2c4c(nn2-c2cc(C)c(F)c(C)c2)CCN(C(=O)c2cc5cc([C@H]6CCOC(C)(C)C6)ccc5n2[C@@]2(c5noc(=O)[nH]5)C[C@@H]2C)[C@H]4C)C(=O)N31.
What is the InChIKey of (6R)-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-12-(trideuteriomethyl)-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 AQSMPBGBMXPHSJ-USTRUVASSA-N. The full InChI is InChI=1S/C49H50F2N10O6/c1-24-14-31(15-25(2)40(24)50)61-43(58-22-32-23-65-38-18-36-33(21-52-56(36)7)41(51)42(38)59(32)47(58)64)39-27(4)57(12-10-34(39)54-61)44(62)37-17-30-16-28(29-11-13-66-48(5,6)20-29)8-9-35(30)60(37)49(19-26(49)3)45-53-46(63)67-55-45/h8-9,14-18,21,26-27,29,32H,10-13,19-20,22-23H2,1-7H3,(H,53,55,63)/t26-,27-,29-,32+,49-/m0/s1/i7D3.
What are the key properties of (6R)-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-12-(trideuteriomethyl)-8-oxa-2,4,12,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,13,15-tetraen-3-one?
(6R)-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-12-(trideuteriomethyl)-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 916.02 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-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-12-(trideuteriomethyl)-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 177035269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).