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

C31H30ClF5N4O4 — CID 123448576

IUPAC1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(C(F)F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C31H30ClF5N4O4/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/h2,4-7,10,14,20,25,28H,3,8-9,11-13,15-16H2,1H3,(H,38,44)
InChIKeyLVMFDOYWCHTNQE-UHFFFAOYSA-N
MW653.05 g/mol
LogP5.31
Rot. Bonds8

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

1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 123448576) has the molecular formula C31H30ClF5N4O4 and a molecular weight of 653.05 g/mol. Its IUPAC name is 1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide
PubChem CID123448576
Molecular FormulaC31H30ClF5N4O4
Molecular Weight653.05 g/mol
Exact Mass652.19
IUPAC Name1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(C(F)F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C31H30ClF5N4O4/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/h2,4-7,10,14,20,25,28H,3,8-9,11-13,15-16H2,1H3,(H,38,44)
InChIKeyLVMFDOYWCHTNQE-UHFFFAOYSA-N
XLogP5.31
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.05
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
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(3-chloro-4-fluorophenyl)-[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]methanone
CID 168298375
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506214
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-1H-indol-3-yl)ethane-1,2-dione
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3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-N-(2-dimethylaminoethyl)-4-fluoro-1H-indole-7-carboxamide
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N-(2-aminoethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507934
4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxo-acetyl]-1H-indole-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide (CID 123448576) is 1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(C(F)F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of 1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is LVMFDOYWCHTNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF5N4O4/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/h2,4-7,10,14,20,25,28H,3,8-9,11-13,15-16H2,1H3,(H,38,44).
What are the key properties of 1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide?
1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 653.05 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123448576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).