(2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide

C22H18ClF2N5O3 — CID 146507872

IUPAC(2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2C[C@H](O)CC1
InChIInChI=1S/C22H18ClF2N5O3/c23-22(24,25)33-15-4-1-13(2-5-15)27-21(32)12-9-16(17-7-8-26-29-17)20-18(10-12)28-19-6-3-14(31)11-30(19)20/h1-2,4-5,7-10,14,31H,3,6,11H2,(H,26,29)(H,27,32)/t14-/m1/s1
InChIKeyMGZSGMNMHTZJLY-CQSZACIVSA-N
MW473.87 g/mol
LogP4.15
Rot. Bonds5

About (2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide

(2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (PubChem CID 146507872) has the molecular formula C22H18ClF2N5O3 and a molecular weight of 473.87 g/mol. Its IUPAC name is (2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
PubChem CID146507872
Molecular FormulaC22H18ClF2N5O3
Molecular Weight473.87 g/mol
Exact Mass473.11
IUPAC Name(2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2C[C@H](O)CC1
InChIInChI=1S/C22H18ClF2N5O3/c23-22(24,25)33-15-4-1-13(2-5-15)27-21(32)12-9-16(17-7-8-26-29-17)20-18(10-12)28-19-6-3-14(31)11-30(19)20/h1-2,4-5,7-10,14,31H,3,6,11H2,(H,26,29)(H,27,32)/t14-/m1/s1
InChIKeyMGZSGMNMHTZJLY-CQSZACIVSA-N
XLogP4.15
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.87
LogP ≤ 54.15
H-Bond Donors ≤ 53
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 (2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
The IUPAC name of (2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (CID 146507872) is (2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.
What is the SMILES notation for (2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
The canonical SMILES for (2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2C[C@H](O)CC1.
What is the InChIKey of (2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
The InChIKey is MGZSGMNMHTZJLY-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3/c23-22(24,25)33-15-4-1-13(2-5-15)27-21(32)12-9-16(17-7-8-26-29-17)20-18(10-12)28-19-6-3-14(31)11-30(19)20/h1-2,4-5,7-10,14,31H,3,6,11H2,(H,26,29)(H,27,32)/t14-/m1/s1.
What are the key properties of (2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
(2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide has a molecular weight of 473.87 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is sourced from PubChem (CID 146507872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).