(3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

C25H20F4N6O3 — CID 146606947

IUPAC(3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESN#Cc1ccc(-n2nc3c(c2C(=O)NCCF)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C25H20F4N6O3/c26-7-8-31-23(37)21-20-18(34-35(21)19-4-1-14(11-30)12-32-19)10-24(33-22(20)36)6-5-15-9-16(2-3-17(15)24)38-13-25(27,28)29/h1-4,9,12H,5-8,10,13H2,(H,31,37)(H,33,36)/t24-/m0/s1
InChIKeyIQHUEZCGWIVFBA-DEOSSOPVSA-N
MW528.47 g/mol
LogP2.91
Rot. Bonds6

About (3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

(3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146606947) has the molecular formula C25H20F4N6O3 and a molecular weight of 528.47 g/mol. Its IUPAC name is (3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name(3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146606947
Molecular FormulaC25H20F4N6O3
Molecular Weight528.47 g/mol
Exact Mass528.15
IUPAC Name(3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESN#Cc1ccc(-n2nc3c(c2C(=O)NCCF)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C25H20F4N6O3/c26-7-8-31-23(37)21-20-18(34-35(21)19-4-1-14(11-30)12-32-19)10-24(33-22(20)36)6-5-15-9-16(2-3-17(15)24)38-13-25(27,28)29/h1-4,9,12H,5-8,10,13H2,(H,31,37)(H,33,36)/t24-/m0/s1
InChIKeyIQHUEZCGWIVFBA-DEOSSOPVSA-N
XLogP2.91
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The IUPAC name of (3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146606947) is (3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.
What is the SMILES notation for (3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The canonical SMILES for (3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is N#Cc1ccc(-n2nc3c(c2C(=O)NCCF)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1.
What is the InChIKey of (3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The InChIKey is IQHUEZCGWIVFBA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20F4N6O3/c26-7-8-31-23(37)21-20-18(34-35(21)19-4-1-14(11-30)12-32-19)10-24(33-22(20)36)6-5-15-9-16(2-3-17(15)24)38-13-25(27,28)29/h1-4,9,12H,5-8,10,13H2,(H,31,37)(H,33,36)/t24-/m0/s1.
What are the key properties of (3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide has a molecular weight of 528.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(5-cyano-2-pyridinyl)-N-(2-fluoroethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is sourced from PubChem (CID 146606947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).