4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide

C21H23F2N5O2 — CID 155781926

IUPAC4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
SMILESCC(O)CCNC(=O)c1cnc2ccc(-c3cn[nH]c3)cc2c1NC1CC(F)(F)C1
InChIInChI=1S/C21H23F2N5O2/c1-12(29)4-5-24-20(30)17-11-25-18-3-2-13(14-9-26-27-10-14)6-16(18)19(17)28-15-7-21(22,23)8-15/h2-3,6,9-12,15,29H,4-5,7-8H2,1H3,(H,24,30)(H,25,28)(H,26,27)
InChIKeyXVELIEHMJRVOIZ-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.34
Rot. Bonds7

About 4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide

4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide (PubChem CID 155781926) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
PubChem CID155781926
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
SMILESCC(O)CCNC(=O)c1cnc2ccc(-c3cn[nH]c3)cc2c1NC1CC(F)(F)C1
InChIInChI=1S/C21H23F2N5O2/c1-12(29)4-5-24-20(30)17-11-25-18-3-2-13(14-9-26-27-10-14)6-16(18)19(17)28-15-7-21(22,23)8-15/h2-3,6,9-12,15,29H,4-5,7-8H2,1H3,(H,24,30)(H,25,28)(H,26,27)
InChIKeyXVELIEHMJRVOIZ-UHFFFAOYSA-N
XLogP3.34
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The IUPAC name of 4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide (CID 155781926) is 4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide is CC(O)CCNC(=O)c1cnc2ccc(-c3cn[nH]c3)cc2c1NC1CC(F)(F)C1.
What is the InChIKey of 4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The InChIKey is XVELIEHMJRVOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-12(29)4-5-24-20(30)17-11-25-18-3-2-13(14-9-26-27-10-14)6-16(18)19(17)28-15-7-21(22,23)8-15/h2-3,6,9-12,15,29H,4-5,7-8H2,1H3,(H,24,30)(H,25,28)(H,26,27).
What are the key properties of 4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclobutyl)amino]-N-(3-hydroxybutyl)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide is sourced from PubChem (CID 155781926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).