6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide

C21H23ClF3N3O — CID 118566570

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12
InChIInChI=1S/C21H23ClF3N3O/c22-16-2-3-17-15(1-4-18(27-17)28-10-7-14(23)12-28)19(16)20(29)26-11-13-5-8-21(24,25)9-6-13/h1-4,13-14H,5-12H2,(H,26,29)/t14-/m0/s1
InChIKeyPYQGFKNDEHIFLC-AWEZNQCLSA-N
MW425.88 g/mol
LogP4.99
Rot. Bonds4

About 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide (PubChem CID 118566570) has the molecular formula C21H23ClF3N3O and a molecular weight of 425.88 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
PubChem CID118566570
Molecular FormulaC21H23ClF3N3O
Molecular Weight425.88 g/mol
Exact Mass425.15
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12
InChIInChI=1S/C21H23ClF3N3O/c22-16-2-3-17-15(1-4-18(27-17)28-10-7-14(23)12-28)19(16)20(29)26-11-13-5-8-21(24,25)9-6-13/h1-4,13-14H,5-12H2,(H,26,29)/t14-/m0/s1
InChIKeyPYQGFKNDEHIFLC-AWEZNQCLSA-N
XLogP4.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide (CID 118566570) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12.
What is the InChIKey of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
The InChIKey is PYQGFKNDEHIFLC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClF3N3O/c22-16-2-3-17-15(1-4-18(27-17)28-10-7-14(23)12-28)19(16)20(29)26-11-13-5-8-21(24,25)9-6-13/h1-4,13-14H,5-12H2,(H,26,29)/t14-/m0/s1.
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide has a molecular weight of 425.88 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 118566570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).