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N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide

C25H22ClN5O3 — CID 151965861

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide
SMILESCOc1cn(C(C(=O)Nc2ccc3nc[nH]c3c2)C(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C25H22ClN5O3/c1-14(2)24(25(33)30-17-6-7-20-21(9-17)29-13-28-20)31-12-22(34-3)19(10-23(31)32)18-8-16(26)5-4-15(18)11-27/h4-10,12-14,24H,1-3H3,(H,28,29)(H,30,33)
InChIKeyTZQIWHWWHNABKT-UHFFFAOYSA-N
MW475.94 g/mol
LogP4.76
Rot. Bonds6

About N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide

N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide (PubChem CID 151965861) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide
PubChem CID151965861
Molecular FormulaC25H22ClN5O3
Molecular Weight475.94 g/mol
Exact Mass475.14
IUPAC NameN-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide
SMILESCOc1cn(C(C(=O)Nc2ccc3nc[nH]c3c2)C(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C25H22ClN5O3/c1-14(2)24(25(33)30-17-6-7-20-21(9-17)29-13-28-20)31-12-22(34-3)19(10-23(31)32)18-8-16(26)5-4-15(18)11-27/h4-10,12-14,24H,1-3H3,(H,28,29)(H,30,33)
InChIKeyTZQIWHWWHNABKT-UHFFFAOYSA-N
XLogP4.76
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide (CID 151965861) is N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide is COc1cn(C(C(=O)Nc2ccc3nc[nH]c3c2)C(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide?
The InChIKey is TZQIWHWWHNABKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c1-14(2)24(25(33)30-17-6-7-20-21(9-17)29-13-28-20)31-12-22(34-3)19(10-23(31)32)18-8-16(26)5-4-15(18)11-27/h4-10,12-14,24H,1-3H3,(H,28,29)(H,30,33).
What are the key properties of N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide?
N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide has a molecular weight of 475.94 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 151965861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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