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

C22H18ClF2N5O4 — CID 146509076

IUPAC(1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2[C@@H](CCO)CO1
InChIInChI=1S/C22H18ClF2N5O4/c23-22(24,25)34-15-3-1-13(2-4-15)27-20(32)12-9-16(17-5-7-26-29-17)19-18(10-12)28-21-30(19)14(6-8-31)11-33-21/h1-5,7,9-10,14,31H,6,8,11H2,(H,26,29)(H,27,32)/t14-/m0/s1
InChIKeyMMEYQBQZXGSZEL-AWEZNQCLSA-N
MW489.87 g/mol
LogP4.16
Rot. Bonds7

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

(1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide (PubChem CID 146509076) has the molecular formula C22H18ClF2N5O4 and a molecular weight of 489.87 g/mol. Its IUPAC name is (1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide.

Molecular Properties

Compound Name(1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
PubChem CID146509076
Molecular FormulaC22H18ClF2N5O4
Molecular Weight489.87 g/mol
Exact Mass489.10
IUPAC Name(1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2[C@@H](CCO)CO1
InChIInChI=1S/C22H18ClF2N5O4/c23-22(24,25)34-15-3-1-13(2-4-15)27-20(32)12-9-16(17-5-7-26-29-17)19-18(10-12)28-21-30(19)14(6-8-31)11-33-21/h1-5,7,9-10,14,31H,6,8,11H2,(H,26,29)(H,27,32)/t14-/m0/s1
InChIKeyMMEYQBQZXGSZEL-AWEZNQCLSA-N
XLogP4.16
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The IUPAC name of (1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide (CID 146509076) is (1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide.
What is the SMILES notation for (1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The canonical SMILES for (1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2[C@@H](CCO)CO1.
What is the InChIKey of (1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The InChIKey is MMEYQBQZXGSZEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18ClF2N5O4/c23-22(24,25)34-15-3-1-13(2-4-15)27-20(32)12-9-16(17-5-7-26-29-17)19-18(10-12)28-21-30(19)14(6-8-31)11-33-21/h1-5,7,9-10,14,31H,6,8,11H2,(H,26,29)(H,27,32)/t14-/m0/s1.
What are the key properties of (1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
(1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-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, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide is sourced from PubChem (CID 146509076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).