5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C19H21ClF2N4O2 — CID 135386852

IUPAC5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C(F)F)ccc21
InChIInChI=1S/C19H21ClF2N4O2/c1-19(2,28)7-9-26-14-10-11(4-5-13(14)25(3)18(26)27)24-12-6-8-23-16(20)15(12)17(21)22/h4-6,8,10,17,28H,7,9H2,1-3H3,(H,23,24)
InChIKeyNPJOLYHIMKJRCE-UHFFFAOYSA-N
MW410.85 g/mol
LogP4.23
Rot. Bonds6

About 5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386852) has the molecular formula C19H21ClF2N4O2 and a molecular weight of 410.85 g/mol. Its IUPAC name is 5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386852
Molecular FormulaC19H21ClF2N4O2
Molecular Weight410.85 g/mol
Exact Mass410.13
IUPAC Name5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C(F)F)ccc21
InChIInChI=1S/C19H21ClF2N4O2/c1-19(2,28)7-9-26-14-10-11(4-5-13(14)25(3)18(26)27)24-12-6-8-23-16(20)15(12)17(21)22/h4-6,8,10,17,28H,7,9H2,1-3H3,(H,23,24)
InChIKeyNPJOLYHIMKJRCE-UHFFFAOYSA-N
XLogP4.23
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386852) is 5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C(F)F)ccc21.
What is the InChIKey of 5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is NPJOLYHIMKJRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O2/c1-19(2,28)7-9-26-14-10-11(4-5-13(14)25(3)18(26)27)24-12-6-8-23-16(20)15(12)17(21)22/h4-6,8,10,17,28H,7,9H2,1-3H3,(H,23,24).
What are the key properties of 5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 410.85 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-3-(difluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).