1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide

C25H21F2N5O — CID 166806600

IUPAC1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccccc2c(N2CCCc3cc(-c4cncnc4)c(C(F)F)cc32)n1
InChIInChI=1S/C25H21F2N5O/c1-28-25(33)21-10-15-5-2-3-7-18(15)24(31-21)32-8-4-6-16-9-19(17-12-29-14-30-13-17)20(23(26)27)11-22(16)32/h2-3,5,7,9-14,23H,4,6,8H2,1H3,(H,28,33)
InChIKeyUONLYLNXRZVIIZ-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.07
Rot. Bonds4

About 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide

1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide (PubChem CID 166806600) has the molecular formula C25H21F2N5O and a molecular weight of 445.47 g/mol. Its IUPAC name is 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide
PubChem CID166806600
Molecular FormulaC25H21F2N5O
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccccc2c(N2CCCc3cc(-c4cncnc4)c(C(F)F)cc32)n1
InChIInChI=1S/C25H21F2N5O/c1-28-25(33)21-10-15-5-2-3-7-18(15)24(31-21)32-8-4-6-16-9-19(17-12-29-14-30-13-17)20(23(26)27)11-22(16)32/h2-3,5,7,9-14,23H,4,6,8H2,1H3,(H,28,33)
InChIKeyUONLYLNXRZVIIZ-UHFFFAOYSA-N
XLogP5.07
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide (CID 166806600) is 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide is CNC(=O)c1cc2ccccc2c(N2CCCc3cc(-c4cncnc4)c(C(F)F)cc32)n1.
What is the InChIKey of 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide?
The InChIKey is UONLYLNXRZVIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O/c1-28-25(33)21-10-15-5-2-3-7-18(15)24(31-21)32-8-4-6-16-9-19(17-12-29-14-30-13-17)20(23(26)27)11-22(16)32/h2-3,5,7,9-14,23H,4,6,8H2,1H3,(H,28,33).
What are the key properties of 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide?
1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(difluoromethyl)-6-pyrimidin-5-yl-3,4-dihydro-2H-quinolin-1-yl]-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 166806600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).