5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C61H49F8N9O7S — CID 135215719

IUPAC5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1cc(C)c2c(c1)C(CC(=O)N[C@@H](Cc1cc(F)c(-c3cnc([C@H](Cc4cccc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4CCS(=O)(=O)C5)c(-c4ccc(F)c(C(N)=O)c4)c3)c(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)C(=O)N2
InChIInChI=1S/C61H49F8N9O7S/c1-29-15-30(2)54-39(16-29)40(60(83)76-54)25-51(79)74-49(55-37(7-4-13-72-55)33-8-10-44(63)41(22-33)58(70)81)21-32-18-46(65)53(47(66)19-32)35-24-38(34-9-11-45(64)42(23-34)59(71)82)56(73-26-35)48(20-31-5-3-6-36(62)17-31)75-52(80)27-78-50-12-14-86(84,85)28-43(50)57(77-78)61(67,68)69/h3-11,13,15-19,22-24,26,40,48-49H,12,14,20-21,25,27-28H2,1-2H3,(H2,70,81)(H2,71,82)(H,74,79)(H,75,80)(H,76,83)/t40?,48-,49-/m0/s1
InChIKeyGBUDHQAUOSZJBH-PMQOYSPUSA-N
MW1204.17 g/mol
LogP9.30
Rot. Bonds17

About 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 135215719) has the molecular formula C61H49F8N9O7S and a molecular weight of 1204.17 g/mol. Its IUPAC name is 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID135215719
Molecular FormulaC61H49F8N9O7S
Molecular Weight1204.17 g/mol
Exact Mass1203.33
IUPAC Name5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1cc(C)c2c(c1)C(CC(=O)N[C@@H](Cc1cc(F)c(-c3cnc([C@H](Cc4cccc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4CCS(=O)(=O)C5)c(-c4ccc(F)c(C(N)=O)c4)c3)c(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)C(=O)N2
InChIInChI=1S/C61H49F8N9O7S/c1-29-15-30(2)54-39(16-29)40(60(83)76-54)25-51(79)74-49(55-37(7-4-13-72-55)33-8-10-44(63)41(22-33)58(70)81)21-32-18-46(65)53(47(66)19-32)35-24-38(34-9-11-45(64)42(23-34)59(71)82)56(73-26-35)48(20-31-5-3-6-36(62)17-31)75-52(80)27-78-50-12-14-86(84,85)28-43(50)57(77-78)61(67,68)69/h3-11,13,15-19,22-24,26,40,48-49H,12,14,20-21,25,27-28H2,1-2H3,(H2,70,81)(H2,71,82)(H,74,79)(H,75,80)(H,76,83)/t40?,48-,49-/m0/s1
InChIKeyGBUDHQAUOSZJBH-PMQOYSPUSA-N
XLogP9.30
TPSA251.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.17
LogP ≤ 59.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-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-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 135215719) is 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-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-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-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-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is Cc1cc(C)c2c(c1)C(CC(=O)N[C@@H](Cc1cc(F)c(-c3cnc([C@H](Cc4cccc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4CCS(=O)(=O)C5)c(-c4ccc(F)c(C(N)=O)c4)c3)c(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)C(=O)N2.
What is the InChIKey of 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is GBUDHQAUOSZJBH-PMQOYSPUSA-N. The full InChI is InChI=1S/C61H49F8N9O7S/c1-29-15-30(2)54-39(16-29)40(60(83)76-54)25-51(79)74-49(55-37(7-4-13-72-55)33-8-10-44(63)41(22-33)58(70)81)21-32-18-46(65)53(47(66)19-32)35-24-38(34-9-11-45(64)42(23-34)59(71)82)56(73-26-35)48(20-31-5-3-6-36(62)17-31)75-52(80)27-78-50-12-14-86(84,85)28-43(50)57(77-78)61(67,68)69/h3-11,13,15-19,22-24,26,40,48-49H,12,14,20-21,25,27-28H2,1-2H3,(H2,70,81)(H2,71,82)(H,74,79)(H,75,80)(H,76,83)/t40?,48-,49-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 1204.17 g/mol, XLogP of 9.30, 17 rotatable bonds, 5 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-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 135215719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).