N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

C36H38N6O4 — CID 157042156

IUPACN-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C5CC5)cn(CC5CCCC5OCc5ccccc5)c4=O)n(C)c3c2)ccn1
InChIInChI=1S/C36H38N6O4/c1-23(43)38-34-19-29(15-16-37-34)46-28-13-14-30-32(18-28)41(2)36(39-30)40-31-17-27(25-11-12-25)21-42(35(31)44)20-26-9-6-10-33(26)45-22-24-7-4-3-5-8-24/h3-5,7-8,13-19,21,25-26,33H,6,9-12,20,22H2,1-2H3,(H,39,40)(H,37,38,43)
InChIKeyMJUGNAGKERNPPY-UHFFFAOYSA-N
MW618.74 g/mol
LogP6.89
Rot. Bonds11

About N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157042156) has the molecular formula C36H38N6O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
PubChem CID157042156
Molecular FormulaC36H38N6O4
Molecular Weight618.74 g/mol
Exact Mass618.30
IUPAC NameN-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C5CC5)cn(CC5CCCC5OCc5ccccc5)c4=O)n(C)c3c2)ccn1
InChIInChI=1S/C36H38N6O4/c1-23(43)38-34-19-29(15-16-37-34)46-28-13-14-30-32(18-28)41(2)36(39-30)40-31-17-27(25-11-12-25)21-42(35(31)44)20-26-9-6-10-33(26)45-22-24-7-4-3-5-8-24/h3-5,7-8,13-19,21,25-26,33H,6,9-12,20,22H2,1-2H3,(H,39,40)(H,37,38,43)
InChIKeyMJUGNAGKERNPPY-UHFFFAOYSA-N
XLogP6.89
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-cyclopropyl-1-[[(2S)-2-hydroxycyclobutyl]methyl]-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]pyridin-2-one
CID 167558794
3-[[6-[(2-amino-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]amino]-5-cyclopropyl-1-(oxolan-3-ylmethyl)pyridin-2-one
CID 157042249
N-[4-[2-[[5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 157041917
N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 157042111
N-[4-[2-[[6-(2-hydroxyethylamino)-2-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 166834017
N-[4-[[2-[[5-cyclopropyl-1-(2-methoxyethyl)-2-oxo-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]oxy]-2-pyridinyl]acetamide
CID 167449297
N-[4-[2-[(2-hydroxy-1-propan-2-yl-5-pyrazol-1-yl-2H-pyridin-3-yl)amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 166833658
N-[4-[[2-[[5-cyclopropyl-1-(2-methoxyethyl)-2-oxo-3-pyridinyl]amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]oxy]-2-pyridinyl]acetamide
CID 167449299
N-[(1Z,3E)-3-[2-[[5-cyclopropyl-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-oxo-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-1-(methylideneamino)penta-1,3-dienyl]acetamide
CID 167272603
1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one
CID 167541040
N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 157041526
(Z,2E)-2-[6-[(2-acetamido-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]imino-4-amino-4-cyclopropyl-N-methylbut-3-enamide
CID 157042132

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 157042156) is N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C5CC5)cn(CC5CCCC5OCc5ccccc5)c4=O)n(C)c3c2)ccn1.
What is the InChIKey of N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is MJUGNAGKERNPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O4/c1-23(43)38-34-19-29(15-16-37-34)46-28-13-14-30-32(18-28)41(2)36(39-30)40-31-17-27(25-11-12-25)21-42(35(31)44)20-26-9-6-10-33(26)45-22-24-7-4-3-5-8-24/h3-5,7-8,13-19,21,25-26,33H,6,9-12,20,22H2,1-2H3,(H,39,40)(H,37,38,43).
What are the key properties of N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 618.74 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-cyclopropyl-2-oxo-1-[(2-phenylmethoxycyclopentyl)methyl]-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157042156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).