(2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide

C31H28ClF5N4O4 — CID 118333874

IUPAC(2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(=C(F)F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C31H28ClF5N4O4/c1-17(42)22-14-40(24-7-6-18(10-21(22)24)30(45)39-9-3-8-31(36,37)16-39)15-26(43)41-13-20(28(34)35)11-25(41)29(44)38-12-19-4-2-5-23(32)27(19)33/h2,4-7,10,14,25H,3,8-9,11-13,15-16H2,1H3,(H,38,44)/t25-/m0/s1
InChIKeyFMLDBPZVXKQRLQ-VWLOTQADSA-N
MW651.03 g/mol
LogP5.58
Rot. Bonds7

About (2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide

(2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (PubChem CID 118333874) has the molecular formula C31H28ClF5N4O4 and a molecular weight of 651.03 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
PubChem CID118333874
Molecular FormulaC31H28ClF5N4O4
Molecular Weight651.03 g/mol
Exact Mass650.17
IUPAC Name(2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(=C(F)F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C31H28ClF5N4O4/c1-17(42)22-14-40(24-7-6-18(10-21(22)24)30(45)39-9-3-8-31(36,37)16-39)15-26(43)41-13-20(28(34)35)11-25(41)29(44)38-12-19-4-2-5-23(32)27(19)33/h2,4-7,10,14,25H,3,8-9,11-13,15-16H2,1H3,(H,38,44)/t25-/m0/s1
InChIKeyFMLDBPZVXKQRLQ-VWLOTQADSA-N
XLogP5.58
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.03
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (CID 118333874) is (2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(=C(F)F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The InChIKey is FMLDBPZVXKQRLQ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H28ClF5N4O4/c1-17(42)22-14-40(24-7-6-18(10-21(22)24)30(45)39-9-3-8-31(36,37)16-39)15-26(43)41-13-20(28(34)35)11-25(41)29(44)38-12-19-4-2-5-23(32)27(19)33/h2,4-7,10,14,25H,3,8-9,11-13,15-16H2,1H3,(H,38,44)/t25-/m0/s1.
What are the key properties of (2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
(2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide has a molecular weight of 651.03 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118333874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).