4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide

C20H23F2N5O2 — CID 155781991

IUPAC4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
SMILESCC(C)(O)CCNC(=O)c1cnc2ccc(-c3cn[nH]c3)cc2c1NCC(F)F
InChIInChI=1S/C20H23F2N5O2/c1-20(2,29)5-6-23-19(28)15-10-24-16-4-3-12(13-8-26-27-9-13)7-14(16)18(15)25-11-17(21)22/h3-4,7-10,17,29H,5-6,11H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyFPRRHDLSBRWNGV-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.19
Rot. Bonds8

About 4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide

4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide (PubChem CID 155781991) has the molecular formula C20H23F2N5O2 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
PubChem CID155781991
Molecular FormulaC20H23F2N5O2
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Name4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
SMILESCC(C)(O)CCNC(=O)c1cnc2ccc(-c3cn[nH]c3)cc2c1NCC(F)F
InChIInChI=1S/C20H23F2N5O2/c1-20(2,29)5-6-23-19(28)15-10-24-16-4-3-12(13-8-26-27-9-13)7-14(16)18(15)25-11-17(21)22/h3-4,7-10,17,29H,5-6,11H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyFPRRHDLSBRWNGV-UHFFFAOYSA-N
XLogP3.19
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide (CID 155781991) is 4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide is CC(C)(O)CCNC(=O)c1cnc2ccc(-c3cn[nH]c3)cc2c1NCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The InChIKey is FPRRHDLSBRWNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O2/c1-20(2,29)5-6-23-19(28)15-10-24-16-4-3-12(13-8-26-27-9-13)7-14(16)18(15)25-11-17(21)22/h3-4,7-10,17,29H,5-6,11H2,1-2H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide has a molecular weight of 403.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-N-(3-hydroxy-3-methylbutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide is sourced from PubChem (CID 155781991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).