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

C23H17ClF2N6O2 — CID 146507802

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@@H](CC#N)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C23H17ClF2N6O2/c1-14(6-7-27)32-13-30-20-9-15(8-19(21(20)32)16-10-28-12-29-11-16)22(33)31-17-2-4-18(5-3-17)34-23(24,25)26/h2-5,8-14H,6H2,1H3,(H,31,33)/t14-/m0/s1
InChIKeyGTCGKSKFLJXACX-AWEZNQCLSA-N
MW482.88 g/mol
LogP5.39
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507802) has the molecular formula C23H17ClF2N6O2 and a molecular weight of 482.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507802
Molecular FormulaC23H17ClF2N6O2
Molecular Weight482.88 g/mol
Exact Mass482.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@@H](CC#N)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C23H17ClF2N6O2/c1-14(6-7-27)32-13-30-20-9-15(8-19(21(20)32)16-10-28-12-29-11-16)22(33)31-17-2-4-18(5-3-17)34-23(24,25)26/h2-5,8-14H,6H2,1H3,(H,31,33)/t14-/m0/s1
InChIKeyGTCGKSKFLJXACX-AWEZNQCLSA-N
XLogP5.39
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.88
LogP ≤ 55.39
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]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507802) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is C[C@@H](CC#N)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is GTCGKSKFLJXACX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H17ClF2N6O2/c1-14(6-7-27)32-13-30-20-9-15(8-19(21(20)32)16-10-28-12-29-11-16)22(33)31-17-2-4-18(5-3-17)34-23(24,25)26/h2-5,8-14H,6H2,1H3,(H,31,33)/t14-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 482.88 g/mol, XLogP of 5.39, 7 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]-1-[(2S)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).