N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide

C18H17F5N4O — CID 2981585

IUPACN-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1cc2n(n1)C(C(F)(F)F)C1CCCCC1N2
InChIInChI=1S/C18H17F5N4O/c19-9-5-6-13(11(20)7-9)25-17(28)14-8-15-24-12-4-2-1-3-10(12)16(18(21,22)23)27(15)26-14/h5-8,10,12,16,24H,1-4H2,(H,25,28)
InChIKeyXRRSYUJZJFMCFN-UHFFFAOYSA-N
MW400.35 g/mol
LogP4.50
Rot. Bonds2

About N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide

N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide (PubChem CID 2981585) has the molecular formula C18H17F5N4O and a molecular weight of 400.35 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide
PubChem CID2981585
Molecular FormulaC18H17F5N4O
Molecular Weight400.35 g/mol
Exact Mass400.13
IUPAC NameN-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1cc2n(n1)C(C(F)(F)F)C1CCCCC1N2
InChIInChI=1S/C18H17F5N4O/c19-9-5-6-13(11(20)7-9)25-17(28)14-8-15-24-12-4-2-1-3-10(12)16(18(21,22)23)27(15)26-14/h5-8,10,12,16,24H,1-4H2,(H,25,28)
InChIKeyXRRSYUJZJFMCFN-UHFFFAOYSA-N
XLogP4.50
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide with MolForge

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Related Compounds

(4aS,8aR,9R)-N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide
CID 135677528
N-(2,4-difluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 35528007
6-N-cyclohexyl-2-N-(2,4-difluorophenyl)pyridine-2,6-dicarboxamide
CID 109095391
N-(2,4-dichlorophenyl)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3727643
(5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429906
(5R,7R)-5-cyclopropyl-N-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429902
4-N-cyclohexyl-2-N-(2,4-difluorophenyl)pyridine-2,4-dicarboxamide
CID 109081485
(5R,7S)-5-(4-chlorophenyl)-N-(2-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853440
N-(2,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673265
(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257661
N-(2,4-difluorophenyl)-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389134
N-(2,4-difluorophenyl)-1,3-oxazole-4-carboxamide
CID 91156888

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide (CID 2981585) is N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide is O=C(Nc1ccc(F)cc1F)c1cc2n(n1)C(C(F)(F)F)C1CCCCC1N2.
What is the InChIKey of N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide?
The InChIKey is XRRSYUJZJFMCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O/c19-9-5-6-13(11(20)7-9)25-17(28)14-8-15-24-12-4-2-1-3-10(12)16(18(21,22)23)27(15)26-14/h5-8,10,12,16,24H,1-4H2,(H,25,28).
What are the key properties of N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide?
N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide has a molecular weight of 400.35 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide is sourced from PubChem (CID 2981585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).