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

C23H20ClF2N5O3 — CID 146509064

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1[C@H](C)CO
InChIInChI=1S/C23H20ClF2N5O3/c1-13(11-32)31-14(2)29-20-8-15(7-19(21(20)31)16-9-27-12-28-10-16)22(33)30-17-3-5-18(6-4-17)34-23(24,25)26/h3-10,12-13,32H,11H2,1-2H3,(H,30,33)/t13-/m1/s1
InChIKeyYOENPNSBFWVWDI-CYBMUJFWSA-N
MW487.89 g/mol
LogP4.78
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146509064) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146509064
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1[C@H](C)CO
InChIInChI=1S/C23H20ClF2N5O3/c1-13(11-32)31-14(2)29-20-8-15(7-19(21(20)31)16-9-27-12-28-10-16)22(33)30-17-3-5-18(6-4-17)34-23(24,25)26/h3-10,12-13,32H,11H2,1-2H3,(H,30,33)/t13-/m1/s1
InChIKeyYOENPNSBFWVWDI-CYBMUJFWSA-N
XLogP4.78
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 54.78
H-Bond Donors ≤ 52
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]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146509064) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is Cc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c2n1[C@H](C)CO.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is YOENPNSBFWVWDI-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c1-13(11-32)31-14(2)29-20-8-15(7-19(21(20)31)16-9-27-12-28-10-16)22(33)30-17-3-5-18(6-4-17)34-23(24,25)26/h3-10,12-13,32H,11H2,1-2H3,(H,30,33)/t13-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 487.89 g/mol, XLogP of 4.78, 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-[(2R)-1-hydroxypropan-2-yl]-2-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146509064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).