N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C23H17ClF5N5O2 — CID 146507837

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@@H](CF)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C23H17ClF5N5O2/c1-12(8-25)34-19-17(14-9-30-11-31-10-14)6-13(7-18(19)33-21(34)20(26)27)22(35)32-15-2-4-16(5-3-15)36-23(24,28)29/h2-7,9-12,20H,8H2,1H3,(H,32,35)/t12-/m0/s1
InChIKeyNTSZYMZKJNINOT-LBPRGKRZSA-N
MW525.87 g/mol
LogP6.38
Rot. Bonds8

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507837) has the molecular formula C23H17ClF5N5O2 and a molecular weight of 525.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507837
Molecular FormulaC23H17ClF5N5O2
Molecular Weight525.87 g/mol
Exact Mass525.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@@H](CF)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C23H17ClF5N5O2/c1-12(8-25)34-19-17(14-9-30-11-31-10-14)6-13(7-18(19)33-21(34)20(26)27)22(35)32-15-2-4-16(5-3-15)36-23(24,28)29/h2-7,9-12,20H,8H2,1H3,(H,32,35)/t12-/m0/s1
InChIKeyNTSZYMZKJNINOT-LBPRGKRZSA-N
XLogP6.38
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.87
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507837) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is C[C@@H](CF)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is NTSZYMZKJNINOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H17ClF5N5O2/c1-12(8-25)34-19-17(14-9-30-11-31-10-14)6-13(7-18(19)33-21(34)20(26)27)22(35)32-15-2-4-16(5-3-15)36-23(24,28)29/h2-7,9-12,20H,8H2,1H3,(H,32,35)/t12-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 525.87 g/mol, XLogP of 6.38, 8 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]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).