2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide

C27H31F2N5O4 — CID 142514844

IUPAC2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)N(CCCO)C(=O)c1c(NC=O)nc(-c2cccnc2OCC2CC2)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C27H31F2N5O4/c1-17(2)33(11-4-12-35)27(37)23-24(31-16-36)32-25(34(23)14-19-8-9-21(28)22(29)13-19)20-5-3-10-30-26(20)38-15-18-6-7-18/h3,5,8-10,13,16-18,35H,4,6-7,11-12,14-15H2,1-2H3,(H,31,36)
InChIKeyYYSQLRYLHZJQFR-UHFFFAOYSA-N
MW527.57 g/mol
LogP3.86
Rot. Bonds13

About 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide

2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide (PubChem CID 142514844) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide
PubChem CID142514844
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Name2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)N(CCCO)C(=O)c1c(NC=O)nc(-c2cccnc2OCC2CC2)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C27H31F2N5O4/c1-17(2)33(11-4-12-35)27(37)23-24(31-16-36)32-25(34(23)14-19-8-9-21(28)22(29)13-19)20-5-3-10-30-26(20)38-15-18-6-7-18/h3,5,8-10,13,16-18,35H,4,6-7,11-12,14-15H2,1-2H3,(H,31,36)
InChIKeyYYSQLRYLHZJQFR-UHFFFAOYSA-N
XLogP3.86
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide?
The IUPAC name of 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide (CID 142514844) is 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide?
The canonical SMILES for 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide is CC(C)N(CCCO)C(=O)c1c(NC=O)nc(-c2cccnc2OCC2CC2)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide?
The InChIKey is YYSQLRYLHZJQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-17(2)33(11-4-12-35)27(37)23-24(31-16-36)32-25(34(23)14-19-8-9-21(28)22(29)13-19)20-5-3-10-30-26(20)38-15-18-6-7-18/h3,5,8-10,13,16-18,35H,4,6-7,11-12,14-15H2,1-2H3,(H,31,36).
What are the key properties of 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide?
2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-3-[(3,4-difluorophenyl)methyl]-5-formamido-N-(3-hydroxypropyl)-N-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 142514844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).