N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide

C24H28Cl2FN3O3S — CID 170580737

IUPACN-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide
SMILESCC1(C(NC(=O)C2CCN(S(=O)(=O)Cc3cccnc3)C2)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C24H28Cl2FN3O3S/c1-24(9-2-3-10-24)22(20-19(27)7-6-18(25)21(20)26)29-23(31)17-8-12-30(14-17)34(32,33)15-16-5-4-11-28-13-16/h4-7,11,13,17,22H,2-3,8-10,12,14-15H2,1H3,(H,29,31)
InChIKeyYJYISANFWKVKLG-UHFFFAOYSA-N
MW528.48 g/mol
LogP5.12
Rot. Bonds7

About N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide

N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide (PubChem CID 170580737) has the molecular formula C24H28Cl2FN3O3S and a molecular weight of 528.48 g/mol. Its IUPAC name is N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide
PubChem CID170580737
Molecular FormulaC24H28Cl2FN3O3S
Molecular Weight528.48 g/mol
Exact Mass527.12
IUPAC NameN-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide
SMILESCC1(C(NC(=O)C2CCN(S(=O)(=O)Cc3cccnc3)C2)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C24H28Cl2FN3O3S/c1-24(9-2-3-10-24)22(20-19(27)7-6-18(25)21(20)26)29-23(31)17-8-12-30(14-17)34(32,33)15-16-5-4-11-28-13-16/h4-7,11,13,17,22H,2-3,8-10,12,14-15H2,1H3,(H,29,31)
InChIKeyYJYISANFWKVKLG-UHFFFAOYSA-N
XLogP5.12
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 170579105
(3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 170580201
1-[(5-cyclobutyl-1H-pyrazol-4-yl)sulfanyl]-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 170578483
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentanecarboxamide;4-methylpentanamide
CID 170581301
trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide
CID 170581014
(3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-1-(1H-pyrazol-4-ylsulfonyl)pyrrolidine-3-carboxamide
CID 170581285
3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330453
(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
CID 170330228
[(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate
CID 177248784
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
(8S)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-8-hydroxy-2-methylnonanamide
CID 170580845
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide
CID 41024865

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide (CID 170580737) is N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide is CC1(C(NC(=O)C2CCN(S(=O)(=O)Cc3cccnc3)C2)c2c(F)ccc(Cl)c2Cl)CCCC1.
What is the InChIKey of N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide?
The InChIKey is YJYISANFWKVKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O3S/c1-24(9-2-3-10-24)22(20-19(27)7-6-18(25)21(20)26)29-23(31)17-8-12-30(14-17)34(32,33)15-16-5-4-11-28-13-16/h4-7,11,13,17,22H,2-3,8-10,12,14-15H2,1H3,(H,29,31).
What are the key properties of N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide?
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide has a molecular weight of 528.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-1-(pyridin-3-ylmethylsulfonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 170580737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).