(3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-methyloxetan-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

C28H25F3N6O4 — CID 146606840

IUPAC(3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-methyloxetan-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
SMILESCC1(CNC(=O)c2c3c(nn2-c2ccc(C#N)cn2)C[C@]2(CCc4cc(OCC(F)(F)F)ccc42)NC3=O)COC1
InChIInChI=1S/C28H25F3N6O4/c1-26(13-40-14-26)12-34-25(39)23-22-20(36-37(23)21-5-2-16(10-32)11-33-21)9-27(35-24(22)38)7-6-17-8-18(3-4-19(17)27)41-15-28(29,30)31/h2-5,8,11H,6-7,9,12-15H2,1H3,(H,34,39)(H,35,38)/t27-/m0/s1
InChIKeyAAADJNGAFYZNMD-MHZLTWQESA-N
MW566.54 g/mol
LogP2.97
Rot. Bonds6

About (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-methyloxetan-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-methyloxetan-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 146606840) has the molecular formula C28H25F3N6O4 and a molecular weight of 566.54 g/mol. Its IUPAC name is (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-methyloxetan-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-methyloxetan-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 CID146606840
Molecular FormulaC28H25F3N6O4
Molecular Weight566.54 g/mol
Exact Mass566.19
IUPAC Name(3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-methyloxetan-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
SMILESCC1(CNC(=O)c2c3c(nn2-c2ccc(C#N)cn2)C[C@]2(CCc4cc(OCC(F)(F)F)ccc42)NC3=O)COC1
InChIInChI=1S/C28H25F3N6O4/c1-26(13-40-14-26)12-34-25(39)23-22-20(36-37(23)21-5-2-16(10-32)11-33-21)9-27(35-24(22)38)7-6-17-8-18(3-4-19(17)27)41-15-28(29,30)31/h2-5,8,11H,6-7,9,12-15H2,1H3,(H,34,39)(H,35,38)/t27-/m0/s1
InChIKeyAAADJNGAFYZNMD-MHZLTWQESA-N
XLogP2.97
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-methyloxetan-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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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-methyloxetan-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-methyloxetan-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 146606840) is (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-methyloxetan-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-methyloxetan-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-methyloxetan-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 CC1(CNC(=O)c2c3c(nn2-c2ccc(C#N)cn2)C[C@]2(CCc4cc(OCC(F)(F)F)ccc42)NC3=O)COC1.
What is the InChIKey of (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-methyloxetan-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 AAADJNGAFYZNMD-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25F3N6O4/c1-26(13-40-14-26)12-34-25(39)23-22-20(36-37(23)21-5-2-16(10-32)11-33-21)9-27(35-24(22)38)7-6-17-8-18(3-4-19(17)27)41-15-28(29,30)31/h2-5,8,11H,6-7,9,12-15H2,1H3,(H,34,39)(H,35,38)/t27-/m0/s1.
What are the key properties of (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-methyloxetan-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-methyloxetan-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 566.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-(5-cyano-2-pyridinyl)-N-[(3-methyloxetan-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 146606840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).