5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide

C25H26ClN3O3 — CID 67011859

IUPAC5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCC[C@@H]1O)c1cnc(OCc2ccncc2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H26ClN3O3/c26-21-7-5-18(6-8-21)22-13-20(24(31)28-14-19-3-1-2-4-23(19)30)15-29-25(22)32-16-17-9-11-27-12-10-17/h5-13,15,19,23,30H,1-4,14,16H2,(H,28,31)/t19-,23-/m0/s1
InChIKeyFXKFTBXYNFMXCK-CVDCTZTESA-N
MW451.95 g/mol
LogP4.66
Rot. Bonds7

About 5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide

5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide (PubChem CID 67011859) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
PubChem CID67011859
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCC[C@@H]1O)c1cnc(OCc2ccncc2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H26ClN3O3/c26-21-7-5-18(6-8-21)22-13-20(24(31)28-14-19-3-1-2-4-23(19)30)15-29-25(22)32-16-17-9-11-27-12-10-17/h5-13,15,19,23,30H,1-4,14,16H2,(H,28,31)/t19-,23-/m0/s1
InChIKeyFXKFTBXYNFMXCK-CVDCTZTESA-N
XLogP4.66
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide (CID 67011859) is 5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide is O=C(NC[C@@H]1CCCC[C@@H]1O)c1cnc(OCc2ccncc2)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
The InChIKey is FXKFTBXYNFMXCK-CVDCTZTESA-N. The full InChI is InChI=1S/C25H26ClN3O3/c26-21-7-5-18(6-8-21)22-13-20(24(31)28-14-19-3-1-2-4-23(19)30)15-29-25(22)32-16-17-9-11-27-12-10-17/h5-13,15,19,23,30H,1-4,14,16H2,(H,28,31)/t19-,23-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide?
5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 67011859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).