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

C23H22ClF2N5O3 — CID 146458583

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESCC(C)n1c([C@H](C)O)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C23H22ClF2N5O3/c1-12(2)31-20-17(18-8-9-27-30-18)10-14(11-19(20)29-21(31)13(3)32)22(33)28-15-4-6-16(7-5-15)34-23(24,25)26/h4-13,32H,1-3H3,(H,27,30)(H,28,33)/t13-/m0/s1
InChIKeyZGTQWBTZDSRSME-ZDUSSCGKSA-N
MW489.91 g/mol
LogP5.48
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 146458583) has the molecular formula C23H22ClF2N5O3 and a molecular weight of 489.91 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
PubChem CID146458583
Molecular FormulaC23H22ClF2N5O3
Molecular Weight489.91 g/mol
Exact Mass489.14
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESCC(C)n1c([C@H](C)O)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C23H22ClF2N5O3/c1-12(2)31-20-17(18-8-9-27-30-18)10-14(11-19(20)29-21(31)13(3)32)22(33)28-15-4-6-16(7-5-15)34-23(24,25)26/h4-13,32H,1-3H3,(H,27,30)(H,28,33)/t13-/m0/s1
InChIKeyZGTQWBTZDSRSME-ZDUSSCGKSA-N
XLogP5.48
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.91
LogP ≤ 55.48
H-Bond Donors ≤ 53
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
IRAK inhibitor 4
CID 24797387
N-(4-(Chlorodifluoromethoxy)phenyl)-6-((3 S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)nicotinamide
CID 118045032
N-[4-(difluoromethoxy)phenyl]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)-1H-indazole-3-carboxamide
CID 139431508
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (CID 146458583) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is CC(C)n1c([C@H](C)O)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The InChIKey is ZGTQWBTZDSRSME-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22ClF2N5O3/c1-12(2)31-20-17(18-8-9-27-30-18)10-14(11-19(20)29-21(31)13(3)32)22(33)28-15-4-6-16(7-5-15)34-23(24,25)26/h4-13,32H,1-3H3,(H,27,30)(H,28,33)/t13-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 489.91 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(1S)-1-hydroxyethyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146458583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).