N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide

C26H28N6O2 — CID 149422306

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide
SMILESCn1ccc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nc(-n4cccn4)c3)cc2)n1
InChIInChI=1S/C26H28N6O2/c1-31-14-11-21(30-31)20-9-7-18(8-10-20)15-19-16-23(28-25(17-19)32-13-4-12-27-32)26(34)29-22-5-2-3-6-24(22)33/h4,7-14,16-17,22,24,33H,2-3,5-6,15H2,1H3,(H,29,34)/t22-,24-/m0/s1
InChIKeyYTKMITPWUXSXTA-UPVQGACJSA-N
MW456.55 g/mol
LogP3.29
Rot. Bonds6

About N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide (PubChem CID 149422306) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide
PubChem CID149422306
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide
SMILESCn1ccc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nc(-n4cccn4)c3)cc2)n1
InChIInChI=1S/C26H28N6O2/c1-31-14-11-21(30-31)20-9-7-18(8-10-20)15-19-16-23(28-25(17-19)32-13-4-12-27-32)26(34)29-22-5-2-3-6-24(22)33/h4,7-14,16-17,22,24,33H,2-3,5-6,15H2,1H3,(H,29,34)/t22-,24-/m0/s1
InChIKeyYTKMITPWUXSXTA-UPVQGACJSA-N
XLogP3.29
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide (CID 149422306) is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide is Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nc(-n4cccn4)c3)cc2)n1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide?
The InChIKey is YTKMITPWUXSXTA-UPVQGACJSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-31-14-11-21(30-31)20-9-7-18(8-10-20)15-19-16-23(28-25(17-19)32-13-4-12-27-32)26(34)29-22-5-2-3-6-24(22)33/h4,7-14,16-17,22,24,33H,2-3,5-6,15H2,1H3,(H,29,34)/t22-,24-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-6-pyrazol-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 149422306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).