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

C27H25F3N6O4 — CID 146606953

IUPAC(3S)-2'-(5-cyano-2-pyridinyl)-N-(3-methoxypropyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCOCCCNC(=O)c1c2c(nn1-c1ccc(C#N)cn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C27H25F3N6O4/c1-39-10-2-9-32-25(38)23-22-20(35-36(23)21-6-3-16(13-31)14-33-21)12-26(34-24(22)37)8-7-17-11-18(4-5-19(17)26)40-15-27(28,29)30/h3-6,11,14H,2,7-10,12,15H2,1H3,(H,32,38)(H,34,37)/t26-/m0/s1
InChIKeyFJMZVRSZEWSURB-SANMLTNESA-N
MW554.53 g/mol
LogP2.97
Rot. Bonds8

About (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-methoxypropyl)-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-methoxypropyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146606953) has the molecular formula C27H25F3N6O4 and a molecular weight of 554.53 g/mol. Its IUPAC name is (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-methoxypropyl)-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-methoxypropyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146606953
Molecular FormulaC27H25F3N6O4
Molecular Weight554.53 g/mol
Exact Mass554.19
IUPAC Name(3S)-2'-(5-cyano-2-pyridinyl)-N-(3-methoxypropyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCOCCCNC(=O)c1c2c(nn1-c1ccc(C#N)cn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O
InChIInChI=1S/C27H25F3N6O4/c1-39-10-2-9-32-25(38)23-22-20(35-36(23)21-6-3-16(13-31)14-33-21)12-26(34-24(22)37)8-7-17-11-18(4-5-19(17)26)40-15-27(28,29)30/h3-6,11,14H,2,7-10,12,15H2,1H3,(H,32,38)(H,34,37)/t26-/m0/s1
InChIKeyFJMZVRSZEWSURB-SANMLTNESA-N
XLogP2.97
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-methoxypropyl)-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-methoxypropyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146606953) is (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is COCCCNC(=O)c1c2c(nn1-c1ccc(C#N)cn1)C[C@]1(CCc3cc(OCC(F)(F)F)ccc31)NC2=O.
What is the InChIKey of (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-methoxypropyl)-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 FJMZVRSZEWSURB-SANMLTNESA-N. The full InChI is InChI=1S/C27H25F3N6O4/c1-39-10-2-9-32-25(38)23-22-20(35-36(23)21-6-3-16(13-31)14-33-21)12-26(34-24(22)37)8-7-17-11-18(4-5-19(17)26)40-15-27(28,29)30/h3-6,11,14H,2,7-10,12,15H2,1H3,(H,32,38)(H,34,37)/t26-/m0/s1.
What are the key properties of (3S)-2'-(5-cyano-2-pyridinyl)-N-(3-methoxypropyl)-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-methoxypropyl)-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 554.53 g/mol, XLogP of 2.97, 8 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-methoxypropyl)-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 146606953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).