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

C32H31ClF4N4O4 — CID 118332030

IUPAC(2S)-1-[2-[3-acetyl-5-(3-fluoro-3-methylpiperidine-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(C)(F)C3)cc12
InChIInChI=1S/C32H31ClF4N4O4/c1-18(42)23-15-40(25-8-7-19(11-22(23)25)31(45)39-10-4-9-32(2,37)17-39)16-27(43)41-14-21(29(35)36)12-26(41)30(44)38-13-20-5-3-6-24(33)28(20)34/h3,5-8,11,15,26H,4,9-10,12-14,16-17H2,1-2H3,(H,38,44)/t26-,32?/m0/s1
InChIKeySKJQPCPRNZGRSJ-RNWYOQHESA-N
MW647.07 g/mol
LogP5.67
Rot. Bonds7

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

(2S)-1-[2-[3-acetyl-5-(3-fluoro-3-methylpiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (PubChem CID 118332030) has the molecular formula C32H31ClF4N4O4 and a molecular weight of 647.07 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(3-fluoro-3-methylpiperidine-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-fluoro-3-methylpiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
PubChem CID118332030
Molecular FormulaC32H31ClF4N4O4
Molecular Weight647.07 g/mol
Exact Mass646.20
IUPAC Name(2S)-1-[2-[3-acetyl-5-(3-fluoro-3-methylpiperidine-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(C)(F)C3)cc12
InChIInChI=1S/C32H31ClF4N4O4/c1-18(42)23-15-40(25-8-7-19(11-22(23)25)31(45)39-10-4-9-32(2,37)17-39)16-27(43)41-14-21(29(35)36)12-26(41)30(44)38-13-20-5-3-6-24(33)28(20)34/h3,5-8,11,15,26H,4,9-10,12-14,16-17H2,1-2H3,(H,38,44)/t26-,32?/m0/s1
InChIKeySKJQPCPRNZGRSJ-RNWYOQHESA-N
XLogP5.67
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.07
LogP ≤ 55.67
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-fluoro-3-methylpiperidine-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-fluoro-3-methylpiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (CID 118332030) is (2S)-1-[2-[3-acetyl-5-(3-fluoro-3-methylpiperidine-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-fluoro-3-methylpiperidine-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-fluoro-3-methylpiperidine-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(C)(F)C3)cc12.
What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(3-fluoro-3-methylpiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The InChIKey is SKJQPCPRNZGRSJ-RNWYOQHESA-N. The full InChI is InChI=1S/C32H31ClF4N4O4/c1-18(42)23-15-40(25-8-7-19(11-22(23)25)31(45)39-10-4-9-32(2,37)17-39)16-27(43)41-14-21(29(35)36)12-26(41)30(44)38-13-20-5-3-6-24(33)28(20)34/h3,5-8,11,15,26H,4,9-10,12-14,16-17H2,1-2H3,(H,38,44)/t26-,32?/m0/s1.
What are the key properties of (2S)-1-[2-[3-acetyl-5-(3-fluoro-3-methylpiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
(2S)-1-[2-[3-acetyl-5-(3-fluoro-3-methylpiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide has a molecular weight of 647.07 g/mol, XLogP of 5.67, 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-fluoro-3-methylpiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118332030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).