6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide

C22H27ClFN3O2 — CID 118566667

IUPAC6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide
SMILESC[C@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CC[C@@H](F)C4)ccc23)C1
InChIInChI=1S/C22H27ClFN3O2/c1-14-3-2-9-22(29,11-14)13-25-21(28)20-16-4-7-19(27-10-8-15(24)12-27)26-18(16)6-5-17(20)23/h4-7,14-15,29H,2-3,8-13H2,1H3,(H,25,28)/t14-,15+,22-/m0/s1
InChIKeyTYVVUDSQBIAFBI-KIMHZCHSSA-N
MW419.93 g/mol
LogP4.11
Rot. Bonds4

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

6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide (PubChem CID 118566667) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is 6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide
PubChem CID118566667
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC Name6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide
SMILESC[C@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CC[C@@H](F)C4)ccc23)C1
InChIInChI=1S/C22H27ClFN3O2/c1-14-3-2-9-22(29,11-14)13-25-21(28)20-16-4-7-19(27-10-8-15(24)12-27)26-18(16)6-5-17(20)23/h4-7,14-15,29H,2-3,8-13H2,1H3,(H,25,28)/t14-,15+,22-/m0/s1
InChIKeyTYVVUDSQBIAFBI-KIMHZCHSSA-N
XLogP4.11
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-[6-Chloro-5-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-2-quinolinyl]-(3R)-3-piperidinecarboxylic acid
CID 11698695
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-2-((S)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (3,3-difluoro-1-hydroxycyclohexylmethyl)-amide
CID 118566597
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide (CID 118566667) is 6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide is C[C@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CC[C@@H](F)C4)ccc23)C1.
What is the InChIKey of 6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide?
The InChIKey is TYVVUDSQBIAFBI-KIMHZCHSSA-N. The full InChI is InChI=1S/C22H27ClFN3O2/c1-14-3-2-9-22(29,11-14)13-25-21(28)20-16-4-7-19(27-10-8-15(24)12-27)26-18(16)6-5-17(20)23/h4-7,14-15,29H,2-3,8-13H2,1H3,(H,25,28)/t14-,15+,22-/m0/s1.
What are the key properties of 6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide?
6-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide has a molecular weight of 419.93 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-2-[(3R)-3-fluoropyrrolidin-1-yl]-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]quinoline-5-carboxamide is sourced from PubChem (CID 118566667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).