N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C23H18ClF2N5O3 — CID 146508270

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1(CO)CC1
InChIInChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-17-3-1-16(2-4-17)30-21(33)14-7-18(15-9-27-12-28-10-15)20-19(8-14)29-13-31(20)22(11-32)5-6-22/h1-4,7-10,12-13,32H,5-6,11H2,(H,30,33)
InChIKeyYCKLWWIKAONNMI-UHFFFAOYSA-N
MW485.88 g/mol
LogP4.39
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146508270) has the molecular formula C23H18ClF2N5O3 and a molecular weight of 485.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146508270
Molecular FormulaC23H18ClF2N5O3
Molecular Weight485.88 g/mol
Exact Mass485.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1(CO)CC1
InChIInChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-17-3-1-16(2-4-17)30-21(33)14-7-18(15-9-27-12-28-10-15)20-19(8-14)29-13-31(20)22(11-32)5-6-22/h1-4,7-10,12-13,32H,5-6,11H2,(H,30,33)
InChIKeyYCKLWWIKAONNMI-UHFFFAOYSA-N
XLogP4.39
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.88
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146507803
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(1S)-1-cyclopropylethyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146508269
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 161448596
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146509062
N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 175124233
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide
CID 158452875
(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 146458757
N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methoxypyrimidin-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146507824
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118195232
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118919395
N-[4-[chloro(difluoro)methoxy]phenyl]-3,3-dimethyl-2-oxo-1-propan-2-yl-7-pyrimidin-5-ylindole-5-carboxamide
CID 166004789
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-hydroxyethyl(propyl)amino]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118919405

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146508270) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1(CO)CC1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is YCKLWWIKAONNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-17-3-1-16(2-4-17)30-21(33)14-7-18(15-9-27-12-28-10-15)20-19(8-14)29-13-31(20)22(11-32)5-6-22/h1-4,7-10,12-13,32H,5-6,11H2,(H,30,33).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 485.88 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146508270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).