N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide

C64H51F12N11O5 — CID 135215716

About N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide

N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 135215716) has the molecular formula C64H51F12N11O5 and a molecular weight of 1282.16 g/mol. Its IUPAC name is N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 135215716
• Molecular Formula: C64H51F12N11O5
• Molecular Weight: 1282.16 g/mol
• Exact Mass: 1281.39
• IUPAC Name: N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide
• SMILES: NC(=O)c1cc(-c2cc(-c3c(F)cc(C[C@H](NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CC54)c4ncccc4-c4ccc(NC(=O)N5CCCC5)cc4)cc3F)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3=O)ccc1F
• InChI: InChI=1S/C64H51F12N11O5/c65-35-17-30(18-36(66)25-35)21-47(82-50(89)28-86-48-6-3-7-49(88)54(48)58(84-86)64(74,75)76)56-39(33-10-13-43(67)41(23-33)61(77)91)24-34(27-79-56)52-44(68)19-31(20-45(52)69)22-46(81-51(90)29-87-59-53(57(83-87)60(70)71)40-26-42(40)63(59,72)73)55-38(5-4-14-78-55)32-8-11-37(12-9-32)80-62(92)85-15-1-2-16-85/h4-5,8-14,17-20,23-25,27,40,42,46-47,60H,1-3,6-7,15-16,21-22,26,28-29H2,(H2,77,91)(H,80,92)(H,81,90)(H,82,89)/t40?,42?,46-,47-/m0/s1
• InChIKey: NSBGRTIFZGNYMK-UONODMAVSA-N
• XLogP: 12.18
• TPSA: 212.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.16
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide (CID 135215716) is N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide is NC(=O)c1cc(-c2cc(-c3c(F)cc(C[C@H](NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CC54)c4ncccc4-c4ccc(NC(=O)N5CCCC5)cc4)cc3F)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3=O)ccc1F.

What is the InChIKey of N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is NSBGRTIFZGNYMK-UONODMAVSA-N. The full InChI is InChI=1S/C64H51F12N11O5/c65-35-17-30(18-36(66)25-35)21-47(82-50(89)28-86-48-6-3-7-49(88)54(48)58(84-86)64(74,75)76)56-39(33-10-13-43(67)41(23-33)61(77)91)24-34(27-79-56)52-44(68)19-31(20-45(52)69)22-46(81-51(90)29-87-59-53(57(83-87)60(70)71)40-26-42(40)63(59,72)73)55-38(5-4-14-78-55)32-8-11-37(12-9-32)80-62(92)85-15-1-2-16-85/h4-5,8-14,17-20,23-25,27,40,42,46-47,60H,1-3,6-7,15-16,21-22,26,28-29H2,(H2,77,91)(H,80,92)(H,81,90)(H,82,89)/t40?,42?,46-,47-/m0/s1.

What are the key properties of N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide?

N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 1282.16 g/mol, XLogP of 12.18, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 135215716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).