(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide

C22H18ClF2N5O2 — CID 146507846

IUPAC(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide
SMILESC[C@@H]1CCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21
InChIInChI=1S/C22H18ClF2N5O2/c1-12-2-7-19-28-18-11-13(10-16(20(18)30(12)19)17-8-9-26-29-17)21(31)27-14-3-5-15(6-4-14)32-22(23,24)25/h3-6,8-12H,2,7H2,1H3,(H,26,29)(H,27,31)/t12-/m1/s1
InChIKeyVOBQMANRYXYLOV-GFCCVEGCSA-N
MW457.87 g/mol
LogP5.35
Rot. Bonds5

About (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide

(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide (PubChem CID 146507846) has the molecular formula C22H18ClF2N5O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide.

Molecular Properties

Compound Name(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide
PubChem CID146507846
Molecular FormulaC22H18ClF2N5O2
Molecular Weight457.87 g/mol
Exact Mass457.11
IUPAC Name(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide
SMILESC[C@@H]1CCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21
InChIInChI=1S/C22H18ClF2N5O2/c1-12-2-7-19-28-18-11-13(10-16(20(18)30(12)19)17-8-9-26-29-17)21(31)27-14-3-5-15(6-4-14)32-22(23,24)25/h3-6,8-12H,2,7H2,1H3,(H,26,29)(H,27,31)/t12-/m1/s1
InChIKeyVOBQMANRYXYLOV-GFCCVEGCSA-N
XLogP5.35
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.87
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide?
The IUPAC name of (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide (CID 146507846) is (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide.
What is the SMILES notation for (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide?
The canonical SMILES for (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide is C[C@@H]1CCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21.
What is the InChIKey of (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide?
The InChIKey is VOBQMANRYXYLOV-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18ClF2N5O2/c1-12-2-7-19-28-18-11-13(10-16(20(18)30(12)19)17-8-9-26-29-17)21(31)27-14-3-5-15(6-4-14)32-22(23,24)25/h3-6,8-12H,2,7H2,1H3,(H,26,29)(H,27,31)/t12-/m1/s1.
What are the key properties of (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide?
(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide has a molecular weight of 457.87 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-6-carboxamide is sourced from PubChem (CID 146507846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).