3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide

C20H21F2N7O — CID 170386911

IUPAC3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide
SMILESCC(C)(Cn1cc2c(N)nc3cc(-c4ccn[nH]4)ccc3c2n1)C(=O)NCC(F)F
InChIInChI=1S/C20H21F2N7O/c1-20(2,19(30)24-8-16(21)22)10-29-9-13-17(28-29)12-4-3-11(14-5-6-25-27-14)7-15(12)26-18(13)23/h3-7,9,16H,8,10H2,1-2H3,(H2,23,26)(H,24,30)(H,25,27)
InChIKeyDYRSRMNZTJFUFS-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.96
Rot. Bonds6

About 3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide

3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide (PubChem CID 170386911) has the molecular formula C20H21F2N7O and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide
PubChem CID170386911
Molecular FormulaC20H21F2N7O
Molecular Weight413.43 g/mol
Exact Mass413.18
IUPAC Name3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide
SMILESCC(C)(Cn1cc2c(N)nc3cc(-c4ccn[nH]4)ccc3c2n1)C(=O)NCC(F)F
InChIInChI=1S/C20H21F2N7O/c1-20(2,19(30)24-8-16(21)22)10-29-9-13-17(28-29)12-4-3-11(14-5-6-25-27-14)7-15(12)26-18(13)23/h3-7,9,16H,8,10H2,1-2H3,(H2,23,26)(H,24,30)(H,25,27)
InChIKeyDYRSRMNZTJFUFS-UHFFFAOYSA-N
XLogP2.96
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide?
The IUPAC name of 3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide (CID 170386911) is 3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide?
The canonical SMILES for 3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide is CC(C)(Cn1cc2c(N)nc3cc(-c4ccn[nH]4)ccc3c2n1)C(=O)NCC(F)F.
What is the InChIKey of 3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide?
The InChIKey is DYRSRMNZTJFUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O/c1-20(2,19(30)24-8-16(21)22)10-29-9-13-17(28-29)12-4-3-11(14-5-6-25-27-14)7-15(12)26-18(13)23/h3-7,9,16H,8,10H2,1-2H3,(H2,23,26)(H,24,30)(H,25,27).
What are the key properties of 3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide?
3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide has a molecular weight of 413.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-(1H-pyrazol-5-yl)pyrazolo[4,3-c]quinolin-2-yl]-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 170386911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).