5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide

C24H22F2N6O3 — CID 170094310

IUPAC5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc3c(OC(F)F)cc(-c4ccccc4)nc3c2)nn(C2CC(N)(O)C2)c1N
InChIInChI=1S/C24H22F2N6O3/c25-23(26)35-18-9-16(12-4-2-1-3-5-12)30-17-8-13(6-7-15(17)18)20-19(22(28)33)21(27)32(31-20)14-10-24(29,34)11-14/h1-9,14,23,34H,10-11,27,29H2,(H2,28,33)
InChIKeyKRUIZUXKCSYXTK-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.03
Rot. Bonds6

About 5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide

5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide (PubChem CID 170094310) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is 5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide
PubChem CID170094310
Molecular FormulaC24H22F2N6O3
Molecular Weight480.48 g/mol
Exact Mass480.17
IUPAC Name5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc3c(OC(F)F)cc(-c4ccccc4)nc3c2)nn(C2CC(N)(O)C2)c1N
InChIInChI=1S/C24H22F2N6O3/c25-23(26)35-18-9-16(12-4-2-1-3-5-12)30-17-8-13(6-7-15(17)18)20-19(22(28)33)21(27)32(31-20)14-10-24(29,34)11-14/h1-9,14,23,34H,10-11,27,29H2,(H2,28,33)
InChIKeyKRUIZUXKCSYXTK-UHFFFAOYSA-N
XLogP3.03
TPSA155.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carboxamide
CID 169130763
5-amino-3-[2-(2-fluorophenyl)quinolin-7-yl]-1-(3-hydroxy-3-methylcyclobutyl)pyrazole-4-carboxamide
CID 170094248
5-amino-1-(3-hydroxy-3-methylcyclobutyl)-3-[2-(3-methylcyclohexa-1,5-dien-1-yl)quinolin-7-yl]pyrazole-4-carboxamide
CID 170094942
5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide
CID 129247929
5-amino-1-cyclopentyl-3-[4-[1-hydroxy-2-[(2-methoxybenzoyl)amino]ethyl]-3-methylphenyl]pyrazole-4-carboxamide
CID 129248254
5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 123810203
5-amino-1-(4-hydroxycyclohexyl)-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163600712
5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-[(1S,5R)-1-methyl-3-bicyclo[3.1.0]hexanyl]pyrazole-4-carboxamide
CID 163472130
5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 90136332
5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;methane
CID 144571814
5-amino-1-cyclobutyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248209
5-amino-1-(azetidin-3-yl)-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]pyrazole-4-carboxamide
CID 163292001

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide (CID 170094310) is 5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc3c(OC(F)F)cc(-c4ccccc4)nc3c2)nn(C2CC(N)(O)C2)c1N.
What is the InChIKey of 5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide?
The InChIKey is KRUIZUXKCSYXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c25-23(26)35-18-9-16(12-4-2-1-3-5-12)30-17-8-13(6-7-15(17)18)20-19(22(28)33)21(27)32(31-20)14-10-24(29,34)11-14/h1-9,14,23,34H,10-11,27,29H2,(H2,28,33).
What are the key properties of 5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide?
5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide has a molecular weight of 480.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-amino-3-hydroxycyclobutyl)-3-[4-(difluoromethoxy)-2-phenylquinolin-7-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 170094310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).