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

C24H20ClF2N5O3 — CID 146507892

IUPAC(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
SMILESC[C@@H]1CC[C@@H](O)c2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n21
InChIInChI=1S/C24H20ClF2N5O3/c1-13-2-7-20(33)22-31-19-9-14(8-18(21(19)32(13)22)15-10-28-12-29-11-15)23(34)30-16-3-5-17(6-4-16)35-24(25,26)27/h3-6,8-13,20,33H,2,7H2,1H3,(H,30,34)/t13-,20-/m1/s1
InChIKeyJMCLHFAKJGAHLB-ZUOKHONESA-N
MW499.91 g/mol
LogP5.30
Rot. Bonds5

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

(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (PubChem CID 146507892) has the molecular formula C24H20ClF2N5O3 and a molecular weight of 499.91 g/mol. Its IUPAC name is (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.

Molecular Properties

Compound Name(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
PubChem CID146507892
Molecular FormulaC24H20ClF2N5O3
Molecular Weight499.91 g/mol
Exact Mass499.12
IUPAC Name(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
SMILESC[C@@H]1CC[C@@H](O)c2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n21
InChIInChI=1S/C24H20ClF2N5O3/c1-13-2-7-20(33)22-31-19-9-14(8-18(21(19)32(13)22)15-10-28-12-29-11-15)23(34)30-16-3-5-17(6-4-16)35-24(25,26)27/h3-6,8-13,20,33H,2,7H2,1H3,(H,30,34)/t13-,20-/m1/s1
InChIKeyJMCLHFAKJGAHLB-ZUOKHONESA-N
XLogP5.30
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.91
LogP ≤ 55.30
H-Bond Donors ≤ 52
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 (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
The IUPAC name of (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide (CID 146507892) is (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide.
What is the SMILES notation for (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
The canonical SMILES for (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is C[C@@H]1CC[C@@H](O)c2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cncnc4)c3n21.
What is the InChIKey of (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
The InChIKey is JMCLHFAKJGAHLB-ZUOKHONESA-N. The full InChI is InChI=1S/C24H20ClF2N5O3/c1-13-2-7-20(33)22-31-19-9-14(8-18(21(19)32(13)22)15-10-28-12-29-11-15)23(34)30-16-3-5-17(6-4-16)35-24(25,26)27/h3-6,8-13,20,33H,2,7H2,1H3,(H,30,34)/t13-,20-/m1/s1.
What are the key properties of (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide?
(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide has a molecular weight of 499.91 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide is sourced from PubChem (CID 146507892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).