4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide

C25H21ClF3N5O3 — CID 118022875

IUPAC4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1C(=O)NC1CC1
InChIInChI=1S/C25H21ClF3N5O3/c1-34-12-30-11-19(34)24(36,14-4-8-18(31-10-14)25(27,28)29)13-3-7-17-16(9-13)21(26)20(23(33-17)37-2)22(35)32-15-5-6-15/h3-4,7-12,15,36H,5-6H2,1-2H3,(H,32,35)
InChIKeyZQTANHGRZAKVOC-UHFFFAOYSA-N
MW531.92 g/mol
LogP4.22
Rot. Bonds6

About 4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide

4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide (PubChem CID 118022875) has the molecular formula C25H21ClF3N5O3 and a molecular weight of 531.92 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide
PubChem CID118022875
Molecular FormulaC25H21ClF3N5O3
Molecular Weight531.92 g/mol
Exact Mass531.13
IUPAC Name4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1C(=O)NC1CC1
InChIInChI=1S/C25H21ClF3N5O3/c1-34-12-30-11-19(34)24(36,14-4-8-18(31-10-14)25(27,28)29)13-3-7-17-16(9-13)21(26)20(23(33-17)37-2)22(35)32-15-5-6-15/h3-4,7-12,15,36H,5-6H2,1-2H3,(H,32,35)
InChIKeyZQTANHGRZAKVOC-UHFFFAOYSA-N
XLogP4.22
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.92
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide?
The IUPAC name of 4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide (CID 118022875) is 4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1C(=O)NC1CC1.
What is the InChIKey of 4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide?
The InChIKey is ZQTANHGRZAKVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O3/c1-34-12-30-11-19(34)24(36,14-4-8-18(31-10-14)25(27,28)29)13-3-7-17-16(9-13)21(26)20(23(33-17)37-2)22(35)32-15-5-6-15/h3-4,7-12,15,36H,5-6H2,1-2H3,(H,32,35).
What are the key properties of 4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide?
4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide has a molecular weight of 531.92 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 118022875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).