1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone

C25H22N4O3 — CID 59327198

IUPAC1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C25H22N4O3/c1-16(30)29-14-12-18(15-29)20-5-4-13-26-25(20)32-19-10-8-17(9-11-19)23(31)24-27-21-6-2-3-7-22(21)28-24/h2-11,13,18H,12,14-15H2,1H3,(H,27,28)/t18-/m1/s1
InChIKeyCZZXHWGEGNBZNT-GOSISDBHSA-N
MW426.48 g/mol
LogP4.32
Rot. Bonds5

About 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 59327198) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone
PubChem CID59327198
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIInChI=1S/C25H22N4O3/c1-16(30)29-14-12-18(15-29)20-5-4-13-26-25(20)32-19-10-8-17(9-11-19)23(31)24-27-21-6-2-3-7-22(21)28-24/h2-11,13,18H,12,14-15H2,1H3,(H,27,28)/t18-/m1/s1
InChIKeyCZZXHWGEGNBZNT-GOSISDBHSA-N
XLogP4.32
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Amg 579
CID 59351313
1h-Benzimidazol-2-Yl(4-{[3-(Tetrahydro-2h-Pyran-4-Yl)pyridin-2-Yl]oxy}phenyl)methanone
CID 59326858
N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)benzamide
CID 11339681
2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
N-methyl-4-({2-[(3-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}-4-(trifluoromethyl)phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 17755117
N-methyl-4-({2-[(3-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}-4-(1,1,2,2,2-pentafluoroethyl)phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 17755212
N-methyl-4-{[2-({3-[2-(pyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}pyridine-2-carboxamide
CID 17755213
4-({2-[(4-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 21037364
N-methyl-4-[(2-{[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040627
4-({2-[(4-tert-butylphenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040656
4-({2-[(2-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040783

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone (CID 59327198) is 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.
What is the InChIKey of 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is CZZXHWGEGNBZNT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-16(30)29-14-12-18(15-29)20-5-4-13-26-25(20)32-19-10-8-17(9-11-19)23(31)24-27-21-6-2-3-7-22(21)28-24/h2-11,13,18H,12,14-15H2,1H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 426.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 59327198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).