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

C22H18ClF2N5O4 — CID 155761933

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
SMILESCC1C(CO)Oc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21
InChIInChI=1S/C22H18ClF2N5O4/c1-11-18(10-31)33-21-28-17-9-12(8-15(19(17)30(11)21)16-6-7-26-29-16)20(32)27-13-2-4-14(5-3-13)34-22(23,24)25/h2-9,11,18,31H,10H2,1H3,(H,26,29)(H,27,32)
InChIKeyOMFCHJDSVYLXIE-UHFFFAOYSA-N
MW489.87 g/mol
LogP4.16
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide (PubChem CID 155761933) has the molecular formula C22H18ClF2N5O4 and a molecular weight of 489.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
PubChem CID155761933
Molecular FormulaC22H18ClF2N5O4
Molecular Weight489.87 g/mol
Exact Mass489.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
SMILESCC1C(CO)Oc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21
InChIInChI=1S/C22H18ClF2N5O4/c1-11-18(10-31)33-21-28-17-9-12(8-15(19(17)30(11)21)16-6-7-26-29-16)20(32)27-13-2-4-14(5-3-13)34-22(23,24)25/h2-9,11,18,31H,10H2,1H3,(H,26,29)(H,27,32)
InChIKeyOMFCHJDSVYLXIE-UHFFFAOYSA-N
XLogP4.16
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.87
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide (CID 155761933) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide is CC1C(CO)Oc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The InChIKey is OMFCHJDSVYLXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O4/c1-11-18(10-31)33-21-28-17-9-12(8-15(19(17)30(11)21)16-6-7-26-29-16)20(32)27-13-2-4-14(5-3-13)34-22(23,24)25/h2-9,11,18,31H,10H2,1H3,(H,26,29)(H,27,32).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide has a molecular weight of 489.87 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide is sourced from PubChem (CID 155761933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).