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

C24H20ClF4N5O3 — CID 155467708

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCC[C@H](CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C24H20ClF4N5O3/c1-2-16(11-35)34-20-18(14-9-30-12-31-10-14)7-13(8-19(20)33-22(34)21(26)27)23(36)32-15-3-5-17(6-4-15)37-24(25,28)29/h3-10,12,16,21,35H,2,11H2,1H3,(H,32,36)/t16-/m1/s1
InChIKeyPTRWICLUDVGMAU-MRXNPFEDSA-N
MW537.90 g/mol
LogP5.79
Rot. Bonds9

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

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 155467708) has the molecular formula C24H20ClF4N5O3 and a molecular weight of 537.90 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID155467708
Molecular FormulaC24H20ClF4N5O3
Molecular Weight537.90 g/mol
Exact Mass537.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCC[C@H](CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C24H20ClF4N5O3/c1-2-16(11-35)34-20-18(14-9-30-12-31-10-14)7-13(8-19(20)33-22(34)21(26)27)23(36)32-15-3-5-17(6-4-15)37-24(25,28)29/h3-10,12,16,21,35H,2,11H2,1H3,(H,32,36)/t16-/m1/s1
InChIKeyPTRWICLUDVGMAU-MRXNPFEDSA-N
XLogP5.79
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.90
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylpyrimidin-5-yl)benzamide
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US10889571, Example 40
CID 146458583
US10889571, Example 33
CID 146458585
US10889571, Example 2
CID 146458588

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 155467708) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is CC[C@H](CO)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-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is PTRWICLUDVGMAU-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20ClF4N5O3/c1-2-16(11-35)34-20-18(14-9-30-12-31-10-14)7-13(8-19(20)33-22(34)21(26)27)23(36)32-15-3-5-17(6-4-15)37-24(25,28)29/h3-10,12,16,21,35H,2,11H2,1H3,(H,32,36)/t16-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 537.90 g/mol, XLogP of 5.79, 9 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]-2-(difluoromethyl)-1-[(2R)-1-hydroxybutan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155467708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).