1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide

C29H31F2N5O3 — CID 53237318

IUPAC1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2cc(C(F)F)ccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C29H31F2N5O3/c30-26(31)19-8-11-33-25(16-19)29(18-32)9-13-35(14-10-29)17-20-15-21(28(39)36-12-4-3-6-23(20)36)27(38)34-22-5-1-2-7-24(22)37/h3-4,6,8,11-12,15-16,22,24,26,37H,1-2,5,7,9-10,13-14,17H2,(H,34,38)/t22-,24-/m0/s1
InChIKeyBYRXOVGUMRMYAN-UPVQGACJSA-N
MW535.60 g/mol
LogP3.72
Rot. Bonds6

About 1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide

1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide (PubChem CID 53237318) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
PubChem CID53237318
Molecular FormulaC29H31F2N5O3
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC Name1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide
SMILESN#CC1(c2cc(C(F)F)ccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1
InChIInChI=1S/C29H31F2N5O3/c30-26(31)19-8-11-33-25(16-19)29(18-32)9-13-35(14-10-29)17-20-15-21(28(39)36-12-4-3-6-23(20)36)27(38)34-22-5-1-2-7-24(22)37/h3-4,6,8,11-12,15-16,22,24,26,37H,1-2,5,7,9-10,13-14,17H2,(H,34,38)/t22-,24-/m0/s1
InChIKeyBYRXOVGUMRMYAN-UPVQGACJSA-N
XLogP3.72
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The IUPAC name of 1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide (CID 53237318) is 1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide.
What is the SMILES notation for 1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The canonical SMILES for 1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide is N#CC1(c2cc(C(F)F)ccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1.
What is the InChIKey of 1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
The InChIKey is BYRXOVGUMRMYAN-UPVQGACJSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c30-26(31)19-8-11-33-25(16-19)29(18-32)9-13-35(14-10-29)17-20-15-21(28(39)36-12-4-3-6-23(20)36)27(38)34-22-5-1-2-7-24(22)37/h3-4,6,8,11-12,15-16,22,24,26,37H,1-2,5,7,9-10,13-14,17H2,(H,34,38)/t22-,24-/m0/s1.
What are the key properties of 1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide?
1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-4-[4-(difluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinolizine-3-carboxamide is sourced from PubChem (CID 53237318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).