N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide

C22H17ClF2N6O2 — CID 146458744

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3[nH]ncc3C#N)c21
InChIInChI=1S/C22H17ClF2N6O2/c1-12(2)31-11-27-18-8-13(7-17(20(18)31)19-14(9-26)10-28-30-19)21(32)29-15-3-5-16(6-4-15)33-22(23,24)25/h3-8,10-12H,1-2H3,(H,28,30)(H,29,32)
InChIKeyOQWNETGKVYQEAX-UHFFFAOYSA-N
MW470.87 g/mol
LogP5.30
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 146458744) has the molecular formula C22H17ClF2N6O2 and a molecular weight of 470.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID146458744
Molecular FormulaC22H17ClF2N6O2
Molecular Weight470.87 g/mol
Exact Mass470.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3[nH]ncc3C#N)c21
InChIInChI=1S/C22H17ClF2N6O2/c1-12(2)31-11-27-18-8-13(7-17(20(18)31)19-14(9-26)10-28-30-19)21(32)29-15-3-5-16(6-4-15)33-22(23,24)25/h3-8,10-12H,1-2H3,(H,28,30)(H,29,32)
InChIKeyOQWNETGKVYQEAX-UHFFFAOYSA-N
XLogP5.30
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.87
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Embibatinib
CID 146458745
N-[4-(difluoromethoxy)phenyl]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)-1H-indazole-3-carboxamide
CID 139431508
US10889571, Example 40
CID 146458583
US10889571, Example 33
CID 146458585
US10889571, Example 2
CID 146458588
US10889571, Example 30
CID 146458612
US10889571, Example 18
CID 146458624
US10889571, Example 7
CID 146458647
US10889571, Example 45
CID 146458651
US10889571, Example 38
CID 146458661
US10889571, Example 44
CID 146458673
US10889571, Example 28
CID 146458682

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide (CID 146458744) is N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3[nH]ncc3C#N)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is OQWNETGKVYQEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N6O2/c1-12(2)31-11-27-18-8-13(7-17(20(18)31)19-14(9-26)10-28-30-19)21(32)29-15-3-5-16(6-4-15)33-22(23,24)25/h3-8,10-12H,1-2H3,(H,28,30)(H,29,32).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 470.87 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-7-(4-cyano-1H-pyrazol-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).