6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide

C21H23ClF3N3O2 — CID 118566597

IUPAC6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12
InChIInChI=1S/C21H23ClF3N3O2/c22-15-3-4-16-14(2-5-17(27-16)28-9-6-13(23)10-28)18(15)19(29)26-12-20(30)7-1-8-21(24,25)11-20/h2-5,13,30H,1,6-12H2,(H,26,29)/t13-,20?/m0/s1
InChIKeyYUUZNBBYSFHHNS-SZQRVLIRSA-N
MW441.88 g/mol
LogP4.11
Rot. Bonds4

About 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide

6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide (PubChem CID 118566597) has the molecular formula C21H23ClF3N3O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
PubChem CID118566597
Molecular FormulaC21H23ClF3N3O2
Molecular Weight441.88 g/mol
Exact Mass441.14
IUPAC Name6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12
InChIInChI=1S/C21H23ClF3N3O2/c22-15-3-4-16-14(2-5-17(27-16)28-9-6-13(23)10-28)18(15)19(29)26-12-20(30)7-1-8-21(24,25)11-20/h2-5,13,30H,1,6-12H2,(H,26,29)/t13-,20?/m0/s1
InChIKeyYUUZNBBYSFHHNS-SZQRVLIRSA-N
XLogP4.11
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Chloro-2-((R)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (3,3-difluoro-cyclohexylmethyl)-amide
CID 102004341
6-Chloro-2-((S)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566570
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566589
6-Chloro-2-((R)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566591
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
CID 118566607
6-Chloro-2-(2-hydroxy-ethylamino)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexyl methyl)-amide
CID 118566608
6-Chloro-2-(2-methoxy-ethylamino)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexyl methyl)-amide
CID 118566610
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide
CID 118566616
6-Chloro-2-((R)-3-dimethylamino-pyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566647
6-Chloro-2-((S)-3-dimethylamino-pyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566649
6-Chloro-2-(3-(R)-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid ((1S,3S)-1-hydroxy-3-methyl-cyclohexylmethyl)-amide
CID 118566667
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118569766

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide (CID 118566597) is 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide is O=C(NCC1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12.
What is the InChIKey of 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
The InChIKey is YUUZNBBYSFHHNS-SZQRVLIRSA-N. The full InChI is InChI=1S/C21H23ClF3N3O2/c22-15-3-4-16-14(2-5-17(27-16)28-9-6-13(23)10-28)18(15)19(29)26-12-20(30)7-1-8-21(24,25)11-20/h2-5,13,30H,1,6-12H2,(H,26,29)/t13-,20?/m0/s1.
What are the key properties of 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide has a molecular weight of 441.88 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 118566597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).