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

C20H22ClF2N3O2 — CID 118566648

IUPAC2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide
SMILESO=C(NC[C@]1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CCC3)ccc12
InChIInChI=1S/C20H22ClF2N3O2/c21-14-4-5-15-13(3-6-16(25-15)26-9-2-10-26)17(14)18(27)24-12-19(28)7-1-8-20(22,23)11-19/h3-6,28H,1-2,7-12H2,(H,24,27)/t19-/m0/s1
InChIKeyQYRKRMYEUVBGGV-IBGZPJMESA-N
MW409.86 g/mol
LogP3.77
Rot. Bonds4

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

2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide (PubChem CID 118566648) has the molecular formula C20H22ClF2N3O2 and a molecular weight of 409.86 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide
PubChem CID118566648
Molecular FormulaC20H22ClF2N3O2
Molecular Weight409.86 g/mol
Exact Mass409.14
IUPAC Name2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide
SMILESO=C(NC[C@]1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CCC3)ccc12
InChIInChI=1S/C20H22ClF2N3O2/c21-14-4-5-15-13(3-6-16(25-15)26-9-2-10-26)17(14)18(27)24-12-19(28)7-1-8-20(22,23)11-19/h3-6,28H,1-2,7-12H2,(H,24,27)/t19-/m0/s1
InChIKeyQYRKRMYEUVBGGV-IBGZPJMESA-N
XLogP3.77
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide?
The IUPAC name of 2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide (CID 118566648) is 2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide.
What is the SMILES notation for 2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide?
The canonical SMILES for 2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide is O=C(NC[C@]1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CCC3)ccc12.
What is the InChIKey of 2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide?
The InChIKey is QYRKRMYEUVBGGV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22ClF2N3O2/c21-14-4-5-15-13(3-6-16(25-15)26-9-2-10-26)17(14)18(27)24-12-19(28)7-1-8-20(22,23)11-19/h3-6,28H,1-2,7-12H2,(H,24,27)/t19-/m0/s1.
What are the key properties of 2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide?
2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide has a molecular weight of 409.86 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide is sourced from PubChem (CID 118566648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).