N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide

C35H35N7O2 — CID 164543112

IUPACN-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide
SMILESCc1cn(-c2cc(CN3CCC[C@H](NC(=O)Cc4ccccn4)C3)cc(NC(=O)c3cc(-c4ccccc4)ccn3)c2)cn1
InChIInChI=1S/C35H35N7O2/c1-25-21-42(24-38-25)32-17-26(22-41-15-7-11-30(23-41)39-34(43)20-29-10-5-6-13-36-29)16-31(19-32)40-35(44)33-18-28(12-14-37-33)27-8-3-2-4-9-27/h2-6,8-10,12-14,16-19,21,24,30H,7,11,15,20,22-23H2,1H3,(H,39,43)(H,40,44)/t30-/m0/s1
InChIKeyCOCVVYLJKBYKKV-PMERELPUSA-N
MW585.71 g/mol
LogP5.21
Rot. Bonds9

About N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide

N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide (PubChem CID 164543112) has the molecular formula C35H35N7O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide
PubChem CID164543112
Molecular FormulaC35H35N7O2
Molecular Weight585.71 g/mol
Exact Mass585.29
IUPAC NameN-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide
SMILESCc1cn(-c2cc(CN3CCC[C@H](NC(=O)Cc4ccccn4)C3)cc(NC(=O)c3cc(-c4ccccc4)ccn3)c2)cn1
InChIInChI=1S/C35H35N7O2/c1-25-21-42(24-38-25)32-17-26(22-41-15-7-11-30(23-41)39-34(43)20-29-10-5-6-13-36-29)16-31(19-32)40-35(44)33-18-28(12-14-37-33)27-8-3-2-4-9-27/h2-6,8-10,12-14,16-19,21,24,30H,7,11,15,20,22-23H2,1H3,(H,39,43)(H,40,44)/t30-/m0/s1
InChIKeyCOCVVYLJKBYKKV-PMERELPUSA-N
XLogP5.21
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide
CID 164543599
[(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid
CID 174225747
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543116
N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypyridine-2-carboxamide
CID 171433783
N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(3,4-dimethoxyphenyl)pyridine-2-carboxamide
CID 171433754
tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 171433744
N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
CID 171433777
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-cyclohexylpyridine-2-carboxamide
CID 164543582
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543580
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543541
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-6-phenylpyridine-3-carboxamide
CID 164543526
N-methyl-1-[[3-(methylamino)-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 164543483

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide?
The IUPAC name of N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide (CID 164543112) is N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide?
The canonical SMILES for N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide is Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)Cc4ccccn4)C3)cc(NC(=O)c3cc(-c4ccccc4)ccn3)c2)cn1.
What is the InChIKey of N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide?
The InChIKey is COCVVYLJKBYKKV-PMERELPUSA-N. The full InChI is InChI=1S/C35H35N7O2/c1-25-21-42(24-38-25)32-17-26(22-41-15-7-11-30(23-41)39-34(43)20-29-10-5-6-13-36-29)16-31(19-32)40-35(44)33-18-28(12-14-37-33)27-8-3-2-4-9-27/h2-6,8-10,12-14,16-19,21,24,30H,7,11,15,20,22-23H2,1H3,(H,39,43)(H,40,44)/t30-/m0/s1.
What are the key properties of N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide?
N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide is sourced from PubChem (CID 164543112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).