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

C26H25F2N5O2 — CID 167524071

IUPAC1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxyethyl)isoquinoline-3-carboxamide
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(=O)NCCO)cc4ccccc24)CCC3)cn1
InChIInChI=1S/C26H25F2N5O2/c1-32-15-18(14-30-32)20-11-17-6-4-9-33(23(17)13-21(20)24(27)28)25-19-7-3-2-5-16(19)12-22(31-25)26(35)29-8-10-34/h2-3,5,7,11-15,24,34H,4,6,8-10H2,1H3,(H,29,35)
InChIKeyIOVKUYYOCFMKPR-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.38
Rot. Bonds6

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

1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxyethyl)isoquinoline-3-carboxamide (PubChem CID 167524071) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxyethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxyethyl)isoquinoline-3-carboxamide
PubChem CID167524071
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxyethyl)isoquinoline-3-carboxamide
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(=O)NCCO)cc4ccccc24)CCC3)cn1
InChIInChI=1S/C26H25F2N5O2/c1-32-15-18(14-30-32)20-11-17-6-4-9-33(23(17)13-21(20)24(27)28)25-19-7-3-2-5-16(19)12-22(31-25)26(35)29-8-10-34/h2-3,5,7,11-15,24,34H,4,6,8-10H2,1H3,(H,29,35)
InChIKeyIOVKUYYOCFMKPR-UHFFFAOYSA-N
XLogP4.38
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-hydroxyethyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxyethyl)isoquinoline-3-carboxamide (CID 167524071) is 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxyethyl)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-hydroxyethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxyethyl)isoquinoline-3-carboxamide is Cn1cc(-c2cc3c(cc2C(F)F)N(c2nc(C(=O)NCCO)cc4ccccc24)CCC3)cn1.
What is the InChIKey of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxyethyl)isoquinoline-3-carboxamide?
The InChIKey is IOVKUYYOCFMKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-32-15-18(14-30-32)20-11-17-6-4-9-33(23(17)13-21(20)24(27)28)25-19-7-3-2-5-16(19)12-22(31-25)26(35)29-8-10-34/h2-3,5,7,11-15,24,34H,4,6,8-10H2,1H3,(H,29,35).
What are the key properties of 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxyethyl)isoquinoline-3-carboxamide?
1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-(2-hydroxyethyl)isoquinoline-3-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 4.38, 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-hydroxyethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 167524071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).