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

C27H23F3N6O5 — CID 146606829

IUPAC(3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-hydroxyoxetan-3-yl)methyl]-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)NCC2(O)COC2)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C27H23F3N6O5/c28-27(29,30)14-41-17-2-3-18-16(7-17)5-6-26(18)8-19-21(23(37)34-26)22(24(38)33-11-25(39)12-40-13-25)36(35-19)20-4-1-15(9-31)10-32-20/h1-4,7,10,39H,5-6,8,11-14H2,(H,33,38)(H,34,37)/t26-/m0/s1
InChIKeyUTRFMCWBGQANFH-SANMLTNESA-N
MW568.51 g/mol
LogP1.70
Rot. Bonds6

About (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-hydroxyoxetan-3-yl)methyl]-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-[(3-hydroxyoxetan-3-yl)methyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146606829) has the molecular formula C27H23F3N6O5 and a molecular weight of 568.51 g/mol. Its IUPAC name is (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-hydroxyoxetan-3-yl)methyl]-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-[(3-hydroxyoxetan-3-yl)methyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146606829
Molecular FormulaC27H23F3N6O5
Molecular Weight568.51 g/mol
Exact Mass568.17
IUPAC Name(3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-hydroxyoxetan-3-yl)methyl]-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)NCC2(O)COC2)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C27H23F3N6O5/c28-27(29,30)14-41-17-2-3-18-16(7-17)5-6-26(18)8-19-21(23(37)34-26)22(24(38)33-11-25(39)12-40-13-25)36(35-19)20-4-1-15(9-31)10-32-20/h1-4,7,10,39H,5-6,8,11-14H2,(H,33,38)(H,34,37)/t26-/m0/s1
InChIKeyUTRFMCWBGQANFH-SANMLTNESA-N
XLogP1.70
TPSA151.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-hydroxyoxetan-3-yl)methyl]-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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Related Compounds

CID 146607149
CID 146607149
CID 155115460
CID 155115460
CID 146606831
CID 146606831
CID 146606840
CID 146606840
CID 146606844
CID 146606844
CID 146606848
CID 146606848
CID 146606854
CID 146606854
CID 146606860
CID 146606860
CID 146606864
CID 146606864
CID 146606888
CID 146606888
CID 146606947
CID 146606947
CID 146606950
CID 146606950

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-hydroxyoxetan-3-yl)methyl]-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-[(3-hydroxyoxetan-3-yl)methyl]-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146606829) is (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-hydroxyoxetan-3-yl)methyl]-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-[(3-hydroxyoxetan-3-yl)methyl]-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-[(3-hydroxyoxetan-3-yl)methyl]-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)NCC2(O)COC2)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-[(3-hydroxyoxetan-3-yl)methyl]-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 UTRFMCWBGQANFH-SANMLTNESA-N. The full InChI is InChI=1S/C27H23F3N6O5/c28-27(29,30)14-41-17-2-3-18-16(7-17)5-6-26(18)8-19-21(23(37)34-26)22(24(38)33-11-25(39)12-40-13-25)36(35-19)20-4-1-15(9-31)10-32-20/h1-4,7,10,39H,5-6,8,11-14H2,(H,33,38)(H,34,37)/t26-/m0/s1.
What are the key properties of (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-hydroxyoxetan-3-yl)methyl]-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-[(3-hydroxyoxetan-3-yl)methyl]-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 568.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-hydroxyoxetan-3-yl)methyl]-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 146606829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).