N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C23H18ClF2N5O2 — CID 146507815

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1C1CC1
InChIInChI=1S/C23H18ClF2N5O2/c1-13-29-20-9-14(22(32)30-16-2-6-18(7-3-16)33-23(24,25)26)8-19(15-10-27-12-28-11-15)21(20)31(13)17-4-5-17/h2-3,6-12,17H,4-5H2,1H3,(H,30,32)
InChIKeyZMSPINSEWYFRIT-UHFFFAOYSA-N
MW469.88 g/mol
LogP5.56
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507815) has the molecular formula C23H18ClF2N5O2 and a molecular weight of 469.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507815
Molecular FormulaC23H18ClF2N5O2
Molecular Weight469.88 g/mol
Exact Mass469.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1C1CC1
InChIInChI=1S/C23H18ClF2N5O2/c1-13-29-20-9-14(22(32)30-16-2-6-18(7-3-16)33-23(24,25)26)8-19(15-10-27-12-28-11-15)21(20)31(13)17-4-5-17/h2-3,6-12,17H,4-5H2,1H3,(H,30,32)
InChIKeyZMSPINSEWYFRIT-UHFFFAOYSA-N
XLogP5.56
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.88
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507815) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is Cc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1C1CC1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is ZMSPINSEWYFRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O2/c1-13-29-20-9-14(22(32)30-16-2-6-18(7-3-16)33-23(24,25)26)8-19(15-10-27-12-28-11-15)21(20)31(13)17-4-5-17/h2-3,6-12,17H,4-5H2,1H3,(H,30,32).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 469.88 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).