(4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

C25H21F3N6O4 — CID 146607418

IUPAC(4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCc1ccc(-n2nc3c(c2C(=O)NCC#N)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C25H21F3N6O4/c1-14-2-5-19(31-12-14)34-21(23(36)30-8-7-29)20-17(33-34)11-24(32-22(20)35)6-9-37-18-10-15(3-4-16(18)24)38-13-25(26,27)28/h2-5,10,12H,6,8-9,11,13H2,1H3,(H,30,36)(H,32,35)/t24-/m0/s1
InChIKeyWSYUTICNMQOROX-DEOSSOPVSA-N
MW526.48 g/mol
LogP2.73
Rot. Bonds5

About (4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide

(4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (PubChem CID 146607418) has the molecular formula C25H21F3N6O4 and a molecular weight of 526.48 g/mol. Its IUPAC name is (4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name(4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
PubChem CID146607418
Molecular FormulaC25H21F3N6O4
Molecular Weight526.48 g/mol
Exact Mass526.16
IUPAC Name(4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide
SMILESCc1ccc(-n2nc3c(c2C(=O)NCC#N)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C25H21F3N6O4/c1-14-2-5-19(31-12-14)34-21(23(36)30-8-7-29)20-17(33-34)11-24(32-22(20)35)6-9-37-18-10-15(3-4-16(18)24)38-13-25(26,27)28/h2-5,10,12H,6,8-9,11,13H2,1H3,(H,30,36)(H,32,35)/t24-/m0/s1
InChIKeyWSYUTICNMQOROX-DEOSSOPVSA-N
XLogP2.73
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 52.73
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 (4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The IUPAC name of (4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide (CID 146607418) is (4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide.
What is the SMILES notation for (4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The canonical SMILES for (4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is Cc1ccc(-n2nc3c(c2C(=O)NCC#N)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1.
What is the InChIKey of (4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
The InChIKey is WSYUTICNMQOROX-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21F3N6O4/c1-14-2-5-19(31-12-14)34-21(23(36)30-8-7-29)20-17(33-34)11-24(32-22(20)35)6-9-37-18-10-15(3-4-16(18)24)38-13-25(26,27)28/h2-5,10,12H,6,8-9,11,13H2,1H3,(H,30,36)(H,32,35)/t24-/m0/s1.
What are the key properties of (4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide?
(4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide has a molecular weight of 526.48 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(cyanomethyl)-2'-(5-methyl-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-carboxamide is sourced from PubChem (CID 146607418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).