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

C18H17F5N4O — CID 135677528

IUPAC(4aS,8aR,9R)-N-(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@@H](C(F)(F)F)[C@@H]1CCCC[C@@H]1N2
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)/t10-,12+,16-/m1/s1
InChIKeyXRRSYUJZJFMCFN-RSAASHCRSA-N
MW400.35 g/mol
LogP4.50
Rot. Bonds2

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

(4aS,8aR,9R)-N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide (PubChem CID 135677528) has the molecular formula C18H17F5N4O and a molecular weight of 400.35 g/mol. Its IUPAC name is (4aS,8aR,9R)-N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aR,9R)-N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide
PubChem CID135677528
Molecular FormulaC18H17F5N4O
Molecular Weight400.35 g/mol
Exact Mass400.13
IUPAC Name(4aS,8aR,9R)-N-(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@@H](C(F)(F)F)[C@@H]1CCCC[C@@H]1N2
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)/t10-,12+,16-/m1/s1
InChIKeyXRRSYUJZJFMCFN-RSAASHCRSA-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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR,9R)-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 (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) is (4aS,8aR,9R)-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 (4aS,8aR,9R)-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 (4aS,8aR,9R)-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@@H](C(F)(F)F)[C@@H]1CCCC[C@@H]1N2.
What is the InChIKey of (4aS,8aR,9R)-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-RSAASHCRSA-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)/t10-,12+,16-/m1/s1.
What are the key properties of (4aS,8aR,9R)-N-(2,4-difluorophenyl)-9-(trifluoromethyl)-4,4a,5,6,7,8,8a,9-octahydropyrazolo[5,1-b]quinazoline-2-carboxamide?
(4aS,8aR,9R)-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 (4aS,8aR,9R)-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 135677528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).