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

C21H16ClF2N5O3 — CID 146458585

IUPAC(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
SMILESC[C@@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21
InChIInChI=1S/C21H16ClF2N5O3/c1-11-10-31-20-27-17-9-12(8-15(18(17)29(11)20)16-6-7-25-28-16)19(30)26-13-2-4-14(5-3-13)32-21(22,23)24/h2-9,11H,10H2,1H3,(H,25,28)(H,26,30)/t11-/m1/s1
InChIKeyUFHSSMRCIIODQR-LLVKDONJSA-N
MW459.84 g/mol
LogP4.80
Rot. Bonds5

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

(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide (PubChem CID 146458585) has the molecular formula C21H16ClF2N5O3 and a molecular weight of 459.84 g/mol. Its IUPAC name is (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide.

Molecular Properties

Compound Name(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
PubChem CID146458585
Molecular FormulaC21H16ClF2N5O3
Molecular Weight459.84 g/mol
Exact Mass459.09
IUPAC Name(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
SMILESC[C@@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21
InChIInChI=1S/C21H16ClF2N5O3/c1-11-10-31-20-27-17-9-12(8-15(18(17)29(11)20)16-6-7-25-28-16)19(30)26-13-2-4-14(5-3-13)32-21(22,23)24/h2-9,11H,10H2,1H3,(H,25,28)(H,26,30)/t11-/m1/s1
InChIKeyUFHSSMRCIIODQR-LLVKDONJSA-N
XLogP4.80
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.84
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The IUPAC name of (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide (CID 146458585) is (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-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 (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The canonical SMILES for (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide is C[C@@H]1COc2nc3cc(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)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The InChIKey is UFHSSMRCIIODQR-LLVKDONJSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3/c1-11-10-31-20-27-17-9-12(8-15(18(17)29(11)20)16-6-7-25-28-16)19(30)26-13-2-4-14(5-3-13)32-21(22,23)24/h2-9,11H,10H2,1H3,(H,25,28)(H,26,30)/t11-/m1/s1.
What are the key properties of (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide has a molecular weight of 459.84 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide is sourced from PubChem (CID 146458585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).