5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C60H45F11N10O5 — CID 135215929

About 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 135215929) has the molecular formula C60H45F11N10O5 and a molecular weight of 1195.06 g/mol. Its IUPAC name is 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 135215929
• Molecular Formula: C60H45F11N10O5
• Molecular Weight: 1195.06 g/mol
• Exact Mass: 1194.34
• IUPAC Name: 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CC1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)c(-c4cnc([C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn5nc(C(F)F)c6c5C(=O)C5CC65)c(-c5ccc(F)c(C(N)=O)c5)c4)c(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2C1
• InChI: InChI=1S/C60H45F11N10O5/c1-25-9-39-46(10-25)80(79-56(39)60(69,70)71)23-47(82)76-44(51-33(3-2-8-74-51)28-4-6-40(63)37(17-28)58(72)85)16-27-13-42(65)49(43(66)14-27)30-19-34(29-5-7-41(64)38(18-29)59(73)86)52(75-22-30)45(15-26-11-31(61)20-32(62)12-26)77-48(83)24-81-54-50(53(78-81)57(67)68)35-21-36(35)55(54)84/h2-8,11-14,17-20,22,25,35-36,44-45,57H,9-10,15-16,21,23-24H2,1H3,(H2,72,85)(H2,73,86)(H,76,82)(H,77,83)/t25?,35?,36?,44-,45-/m0/s1
• InChIKey: WPGSWZWXJJJACQ-IBVGWQKCSA-N
• XLogP: 10.09
• TPSA: 222.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.06
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 135215929) is 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)c(-c4cnc([C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn5nc(C(F)F)c6c5C(=O)C5CC65)c(-c5ccc(F)c(C(N)=O)c5)c4)c(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2C1.

What is the InChIKey of 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is WPGSWZWXJJJACQ-IBVGWQKCSA-N. The full InChI is InChI=1S/C60H45F11N10O5/c1-25-9-39-46(10-25)80(79-56(39)60(69,70)71)23-47(82)76-44(51-33(3-2-8-74-51)28-4-6-40(63)37(17-28)58(72)85)16-27-13-42(65)49(43(66)14-27)30-19-34(29-5-7-41(64)38(18-29)59(73)86)52(75-22-30)45(15-26-11-31(61)20-32(62)12-26)77-48(83)24-81-54-50(53(78-81)57(67)68)35-21-36(35)55(54)84/h2-8,11-14,17-20,22,25,35-36,44-45,57H,9-10,15-16,21,23-24H2,1H3,(H2,72,85)(H2,73,86)(H,76,82)(H,77,83)/t25?,35?,36?,44-,45-/m0/s1.

What are the key properties of 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 1195.06 g/mol, XLogP of 10.09, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 135215929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).