N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide

C27H25ClF5N5O3 — CID 146507895

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide
SMILESC[C@H](CF)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccnn3C3CCCCO3)c21
InChIInChI=1S/C27H25ClF5N5O3/c1-15(14-29)37-23-19(21-9-10-34-38(21)22-4-2-3-11-40-22)12-16(13-20(23)36-25(37)24(30)31)26(39)35-17-5-7-18(8-6-17)41-27(28,32)33/h5-10,12-13,15,22,24H,2-4,11,14H2,1H3,(H,35,39)/t15-,22?/m1/s1
InChIKeyDFYUFUZWHOHJEY-JGHKVMFLSA-N
MW597.97 g/mol
LogP7.49
Rot. Bonds9

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide (PubChem CID 146507895) has the molecular formula C27H25ClF5N5O3 and a molecular weight of 597.97 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide
PubChem CID146507895
Molecular FormulaC27H25ClF5N5O3
Molecular Weight597.97 g/mol
Exact Mass597.16
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide
SMILESC[C@H](CF)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccnn3C3CCCCO3)c21
InChIInChI=1S/C27H25ClF5N5O3/c1-15(14-29)37-23-19(21-9-10-34-38(21)22-4-2-3-11-40-22)12-16(13-20(23)36-25(37)24(30)31)26(39)35-17-5-7-18(8-6-17)41-27(28,32)33/h5-10,12-13,15,22,24H,2-4,11,14H2,1H3,(H,35,39)/t15-,22?/m1/s1
InChIKeyDFYUFUZWHOHJEY-JGHKVMFLSA-N
XLogP7.49
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.97
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide (CID 146507895) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide is C[C@H](CF)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccnn3C3CCCCO3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide?
The InChIKey is DFYUFUZWHOHJEY-JGHKVMFLSA-N. The full InChI is InChI=1S/C27H25ClF5N5O3/c1-15(14-29)37-23-19(21-9-10-34-38(21)22-4-2-3-11-40-22)12-16(13-20(23)36-25(37)24(30)31)26(39)35-17-5-7-18(8-6-17)41-27(28,32)33/h5-10,12-13,15,22,24H,2-4,11,14H2,1H3,(H,35,39)/t15-,22?/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide has a molecular weight of 597.97 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 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-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146507895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).