5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide

C21H26ClN5O3 — CID 142478598

IUPAC5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(Cl)cn1
InChIInChI=1S/C21H26ClN5O3/c1-5-23-19(28)16-11-15(14(22)12-24-16)25-13-6-7-17-18(10-13)27(20(29)26(17)4)9-8-21(2,3)30/h6-7,10-12,30H,5,8-9H2,1-4H3,(H,23,28)(H,24,25)
InChIKeyNYIRTRQYRZUIHP-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.04
Rot. Bonds7

About 5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide

5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide (PubChem CID 142478598) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide
PubChem CID142478598
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(Cl)cn1
InChIInChI=1S/C21H26ClN5O3/c1-5-23-19(28)16-11-15(14(22)12-24-16)25-13-6-7-17-18(10-13)27(20(29)26(17)4)9-8-21(2,3)30/h6-7,10-12,30H,5,8-9H2,1-4H3,(H,23,28)(H,24,25)
InChIKeyNYIRTRQYRZUIHP-UHFFFAOYSA-N
XLogP3.04
TPSA101.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide with MolForge

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Related Compounds

5-[(3-Chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386382
5-[(2,3-Dichloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135385997
5-[(3,5-Dichloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135387414
US12110286, Example 36f
CID 135385847
US12110286, Example 29a
CID 135386062
US12110286, Example 29d
CID 135386890
5-[[2-Chloro-3-(difluoromethyl)pyridin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386852
5-[[2-Chloro-3-(trifluoromethyl)pyridin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386858
5-[[2-Chloro-5-(difluoromethyl)pyridin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386947
US12110286, Example 22b
CID 135386045
US12110286, Example 7d
CID 135386077
US12110286, Example 36c
CID 135386740

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide (CID 142478598) is 5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide is CCNC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(Cl)cn1.
What is the InChIKey of 5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide?
The InChIKey is NYIRTRQYRZUIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-5-23-19(28)16-11-15(14(22)12-24-16)25-13-6-7-17-18(10-13)27(20(29)26(17)4)9-8-21(2,3)30/h6-7,10-12,30H,5,8-9H2,1-4H3,(H,23,28)(H,24,25).
What are the key properties of 5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide?
5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide has a molecular weight of 431.92 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 142478598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).