N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

C35H32ClF4N5O4 — CID 123171429

IUPACN-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C35H32ClF4N5O4/c1-20(46)26-17-44(29-11-10-22(15-25(26)29)41-34(49)43-13-5-12-35(39,40)19-43)18-31(47)45-16-21(37)14-30(45)33(48)42-28-9-4-7-24(32(28)38)23-6-2-3-8-27(23)36/h2-4,6-11,15,17,21,30H,5,12-14,16,18-19H2,1H3,(H,41,49)(H,42,48)
InChIKeyTWAZNJKSAQVBHB-UHFFFAOYSA-N
MW698.12 g/mol
LogP7.14
Rot. Bonds7

About N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (PubChem CID 123171429) has the molecular formula C35H32ClF4N5O4 and a molecular weight of 698.12 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
PubChem CID123171429
Molecular FormulaC35H32ClF4N5O4
Molecular Weight698.12 g/mol
Exact Mass697.21
IUPAC NameN-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C35H32ClF4N5O4/c1-20(46)26-17-44(29-11-10-22(15-25(26)29)41-34(49)43-13-5-12-35(39,40)19-43)18-31(47)45-16-21(37)14-30(45)33(48)42-28-9-4-7-24(32(28)38)23-6-2-3-8-27(23)36/h2-4,6-11,15,17,21,30H,5,12-14,16,18-19H2,1H3,(H,41,49)(H,42,48)
InChIKeyTWAZNJKSAQVBHB-UHFFFAOYSA-N
XLogP7.14
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.12
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10203597
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CID 145965915
N-[(2R,3S)-1-[2-acetyl-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 145975165
(S)-6-amino-N-((S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl)-2-(2-(3-(1-(2,6-dichlorobenzyl)-3-(pyrrolidin-1-ylmethyl)-1H-indol-5-yl)ureido)acetamido)hexanamide
CID 11557006
N-(2-methyl-6-quinolyl)-[1-(4-chlorobenzyl)indole-3-yl]glyoxylamide
CID 15541793
2-(6-chloro-5-((2R,5S)-4-(1-(4-fluorophenyl)ethyl)-2,5-dimethylpiperazine-1-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 46232500
(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide
CID 90665970
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CID 46216734
2-(5-((2R,5S)-4-(bis(4-fluorophenyl)methyl)-2,5-dimethylpiperazine-1-carbonyl)-6-chloro-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 46232501
2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-4-ium-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 72199984
(2S)-6-amino-N-[(2R)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-5-yl]carbamoylamino]acetyl]amino]hexanamide
CID 127035910
4-[[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]methyl]-N-methylpyridine-2-carboxamide
CID 145979395

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The IUPAC name of N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (CID 123171429) is N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.
What is the SMILES notation for N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The canonical SMILES for N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The InChIKey is TWAZNJKSAQVBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClF4N5O4/c1-20(46)26-17-44(29-11-10-22(15-25(26)29)41-34(49)43-13-5-12-35(39,40)19-43)18-31(47)45-16-21(37)14-30(45)33(48)42-28-9-4-7-24(32(28)38)23-6-2-3-8-27(23)36/h2-4,6-11,15,17,21,30H,5,12-14,16,18-19H2,1H3,(H,41,49)(H,42,48).
What are the key properties of N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide has a molecular weight of 698.12 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 123171429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).