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

C26H20F6N6O3 — CID 146606831

IUPAC(3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESN#Cc1ccc(-n2nc3c(c2C(=O)NCCC(F)(F)F)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C26H20F6N6O3/c27-25(28,29)7-8-34-23(40)21-20-18(37-38(21)19-4-1-14(11-33)12-35-19)10-24(36-22(20)39)6-5-15-9-16(2-3-17(15)24)41-13-26(30,31)32/h1-4,9,12H,5-8,10,13H2,(H,34,40)(H,36,39)/t24-/m0/s1
InChIKeyXMQDBISLUHRYTB-DEOSSOPVSA-N
MW578.47 g/mol
LogP3.89
Rot. Bonds6

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

(3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146606831) has the molecular formula C26H20F6N6O3 and a molecular weight of 578.47 g/mol. Its IUPAC name is (3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)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)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146606831
Molecular FormulaC26H20F6N6O3
Molecular Weight578.47 g/mol
Exact Mass578.15
IUPAC Name(3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESN#Cc1ccc(-n2nc3c(c2C(=O)NCCC(F)(F)F)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C26H20F6N6O3/c27-25(28,29)7-8-34-23(40)21-20-18(37-38(21)19-4-1-14(11-33)12-35-19)10-24(36-22(20)39)6-5-15-9-16(2-3-17(15)24)41-13-26(30,31)32/h1-4,9,12H,5-8,10,13H2,(H,34,40)(H,36,39)/t24-/m0/s1
InChIKeyXMQDBISLUHRYTB-DEOSSOPVSA-N
XLogP3.89
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)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)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)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)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146606831) is (3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)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)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)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)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is N#Cc1ccc(-n2nc3c(c2C(=O)NCCC(F)(F)F)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1.
What is the InChIKey of (3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The InChIKey is XMQDBISLUHRYTB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H20F6N6O3/c27-25(28,29)7-8-34-23(40)21-20-18(37-38(21)19-4-1-14(11-33)12-35-19)10-24(36-22(20)39)6-5-15-9-16(2-3-17(15)24)41-13-26(30,31)32/h1-4,9,12H,5-8,10,13H2,(H,34,40)(H,36,39)/t24-/m0/s1.
What are the key properties of (3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide has a molecular weight of 578.47 g/mol, XLogP of 3.89, 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)-4'-oxo-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoropropyl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is sourced from PubChem (CID 146606831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).