1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide

C27H27F2N5O2 — CID 167524061

IUPAC1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide
SMILESCC(O)CNC(=O)c1cc2ccccc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
InChIInChI=1S/C27H27F2N5O2/c1-16(35)13-30-27(36)23-11-17-6-3-4-8-20(17)26(32-23)34-9-5-7-18-10-21(19-14-31-33(2)15-19)22(25(28)29)12-24(18)34/h3-4,6,8,10-12,14-16,25,35H,5,7,9,13H2,1-2H3,(H,30,36)
InChIKeyDCTOPPSLEFMTHE-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.77
Rot. Bonds6

About 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide

1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide (PubChem CID 167524061) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide
PubChem CID167524061
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide
SMILESCC(O)CNC(=O)c1cc2ccccc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
InChIInChI=1S/C27H27F2N5O2/c1-16(35)13-30-27(36)23-11-17-6-3-4-8-20(17)26(32-23)34-9-5-7-18-10-21(19-14-31-33(2)15-19)22(25(28)29)12-24(18)34/h3-4,6,8,10-12,14-16,25,35H,5,7,9,13H2,1-2H3,(H,30,36)
InChIKeyDCTOPPSLEFMTHE-UHFFFAOYSA-N
XLogP4.77
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide (CID 167524061) is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide is CC(O)CNC(=O)c1cc2ccccc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1.
What is the InChIKey of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide?
The InChIKey is DCTOPPSLEFMTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-16(35)13-30-27(36)23-11-17-6-3-4-8-20(17)26(32-23)34-9-5-7-18-10-21(19-14-31-33(2)15-19)22(25(28)29)12-24(18)34/h3-4,6,8,10-12,14-16,25,35H,5,7,9,13H2,1-2H3,(H,30,36).
What are the key properties of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide?
1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxypropyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 167524061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).