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

C23H19F3N6O4 — CID 146606867

IUPAC(3S)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCc1cc(-n2nc3c(c2C(=O)NCC#N)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)no1
InChIInChI=1S/C23H19F3N6O4/c1-12-8-17(31-36-12)32-19(21(34)28-7-6-27)18-16(30-32)10-22(29-20(18)33)5-4-13-9-14(2-3-15(13)22)35-11-23(24,25)26/h2-3,8-9H,4-5,7,10-11H2,1H3,(H,28,34)(H,29,33)/t22-/m0/s1
InChIKeyRDBFWCDZOCPYLH-QFIPXVFZSA-N
MW500.44 g/mol
LogP2.49
Rot. Bonds5

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

(3S)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146606867) has the molecular formula C23H19F3N6O4 and a molecular weight of 500.44 g/mol. Its IUPAC name is (3S)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-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)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146606867
Molecular FormulaC23H19F3N6O4
Molecular Weight500.44 g/mol
Exact Mass500.14
IUPAC Name(3S)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCc1cc(-n2nc3c(c2C(=O)NCC#N)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)no1
InChIInChI=1S/C23H19F3N6O4/c1-12-8-17(31-36-12)32-19(21(34)28-7-6-27)18-16(30-32)10-22(29-20(18)33)5-4-13-9-14(2-3-15(13)22)35-11-23(24,25)26/h2-3,8-9H,4-5,7,10-11H2,1H3,(H,28,34)(H,29,33)/t22-/m0/s1
InChIKeyRDBFWCDZOCPYLH-QFIPXVFZSA-N
XLogP2.49
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-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)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146606867) is (3S)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-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)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-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)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is Cc1cc(-n2nc3c(c2C(=O)NCC#N)C(=O)N[C@@]2(CCc4cc(OCC(F)(F)F)ccc42)C3)no1.
What is the InChIKey of (3S)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-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 RDBFWCDZOCPYLH-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19F3N6O4/c1-12-8-17(31-36-12)32-19(21(34)28-7-6-27)18-16(30-32)10-22(29-20(18)33)5-4-13-9-14(2-3-15(13)22)35-11-23(24,25)26/h2-3,8-9H,4-5,7,10-11H2,1H3,(H,28,34)(H,29,33)/t22-/m0/s1.
What are the key properties of (3S)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(3S)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-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 500.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(cyanomethyl)-2'-(5-methyl-1,2-oxazol-3-yl)-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 146606867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).