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

C27H22F3N7O4 — CID 146606854

IUPAC(3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-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)NC2CCNC2=O)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C27H22F3N7O4/c28-27(29,30)13-41-16-2-3-17-15(9-16)5-7-26(17)10-19-21(24(39)35-26)22(25(40)34-18-6-8-32-23(18)38)37(36-19)20-4-1-14(11-31)12-33-20/h1-4,9,12,18H,5-8,10,13H2,(H,32,38)(H,34,40)(H,35,39)/t18?,26-/m0/s1
InChIKeyPVQPBUXVZVJCHW-IHZSNKTASA-N
MW565.51 g/mol
LogP1.83
Rot. Bonds5

About (3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-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)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146606854) has the molecular formula C27H22F3N7O4 and a molecular weight of 565.51 g/mol. Its IUPAC name is (3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-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)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146606854
Molecular FormulaC27H22F3N7O4
Molecular Weight565.51 g/mol
Exact Mass565.17
IUPAC Name(3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-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)NC2CCNC2=O)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C27H22F3N7O4/c28-27(29,30)13-41-16-2-3-17-15(9-16)5-7-26(17)10-19-21(24(39)35-26)22(25(40)34-18-6-8-32-23(18)38)37(36-19)20-4-1-14(11-31)12-33-20/h1-4,9,12,18H,5-8,10,13H2,(H,32,38)(H,34,40)(H,35,39)/t18?,26-/m0/s1
InChIKeyPVQPBUXVZVJCHW-IHZSNKTASA-N
XLogP1.83
TPSA151.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.51
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-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)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146606854) is (3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-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)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-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)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-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)NC2CCNC2=O)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-N-(2-oxopyrrolidin-3-yl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The InChIKey is PVQPBUXVZVJCHW-IHZSNKTASA-N. The full InChI is InChI=1S/C27H22F3N7O4/c28-27(29,30)13-41-16-2-3-17-15(9-16)5-7-26(17)10-19-21(24(39)35-26)22(25(40)34-18-6-8-32-23(18)38)37(36-19)20-4-1-14(11-31)12-33-20/h1-4,9,12,18H,5-8,10,13H2,(H,32,38)(H,34,40)(H,35,39)/t18?,26-/m0/s1.
What are the key properties of (3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-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)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-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 565.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-N-(2-oxopyrrolidin-3-yl)-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 146606854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).