N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

C62H51F9N8O4S — CID 135215749

IUPACN-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
SMILESCc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)cc1-c1c(F)cc(C[C@H](NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)c2ncccc2-c2ccc(S(=O)(=O)NC(C)C)cc2)cc1F
InChIInChI=1S/C62H51F9N8O4S/c1-31(2)78-84(82,83)41-13-10-35(11-14-41)42-6-4-16-72-57(42)52(76-54(81)30-79-60-56(59(77-79)61(68)69)46-28-47(46)62(60,70)71)23-34-20-48(66)55(49(67)21-34)44-24-36(9-8-32(44)3)43-7-5-17-73-58(43)51(22-33-18-39(64)26-40(65)19-33)75-53(80)25-37-29-74-50-15-12-38(63)27-45(37)50/h4-21,24,26-27,29,31,46-47,51-52,61,74,78H,22-23,25,28,30H2,1-3H3,(H,75,80)(H,76,81)/t46?,47?,51-,52-/m0/s1
InChIKeyJYHSDSVYTCUPCI-RFYYJDQPSA-N
MW1175.19 g/mol
LogP12.74
Rot. Bonds19

About N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (PubChem CID 135215749) has the molecular formula C62H51F9N8O4S and a molecular weight of 1175.19 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
PubChem CID135215749
Molecular FormulaC62H51F9N8O4S
Molecular Weight1175.19 g/mol
Exact Mass1174.36
IUPAC NameN-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
SMILESCc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)cc1-c1c(F)cc(C[C@H](NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)c2ncccc2-c2ccc(S(=O)(=O)NC(C)C)cc2)cc1F
InChIInChI=1S/C62H51F9N8O4S/c1-31(2)78-84(82,83)41-13-10-35(11-14-41)42-6-4-16-72-57(42)52(76-54(81)30-79-60-56(59(77-79)61(68)69)46-28-47(46)62(60,70)71)23-34-20-48(66)55(49(67)21-34)44-24-36(9-8-32(44)3)43-7-5-17-73-58(43)51(22-33-18-39(64)26-40(65)19-33)75-53(80)25-37-29-74-50-15-12-38(63)27-45(37)50/h4-21,24,26-27,29,31,46-47,51-52,61,74,78H,22-23,25,28,30H2,1-3H3,(H,75,80)(H,76,81)/t46?,47?,51-,52-/m0/s1
InChIKeyJYHSDSVYTCUPCI-RFYYJDQPSA-N
XLogP12.74
TPSA163.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.19
LogP ≤ 512.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (CID 135215749) is N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)cc1-c1c(F)cc(C[C@H](NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)c2ncccc2-c2ccc(S(=O)(=O)NC(C)C)cc2)cc1F.
What is the InChIKey of N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The InChIKey is JYHSDSVYTCUPCI-RFYYJDQPSA-N. The full InChI is InChI=1S/C62H51F9N8O4S/c1-31(2)78-84(82,83)41-13-10-35(11-14-41)42-6-4-16-72-57(42)52(76-54(81)30-79-60-56(59(77-79)61(68)69)46-28-47(46)62(60,70)71)23-34-20-48(66)55(49(67)21-34)44-24-36(9-8-32(44)3)43-7-5-17-73-58(43)51(22-33-18-39(64)26-40(65)19-33)75-53(80)25-37-29-74-50-15-12-38(63)27-45(37)50/h4-21,24,26-27,29,31,46-47,51-52,61,74,78H,22-23,25,28,30H2,1-3H3,(H,75,80)(H,76,81)/t46?,47?,51-,52-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide has a molecular weight of 1175.19 g/mol, XLogP of 12.74, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[3-[4-[(2S)-2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(propan-2-ylsulfamoyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-4-methylphenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is sourced from PubChem (CID 135215749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).