(4R)-N-[(1-cyanocyclopropyl)methyl]-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

C28H25F3N6O4 — CID 146606864

IUPAC(4R)-N-[(1-cyanocyclopropyl)methyl]-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)NCC2(C#N)CC2)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C28H25F3N6O4/c1-16-2-5-21(33-12-16)37-23(25(39)34-14-26(13-32)6-7-26)22-19(36-37)11-27(35-24(22)38)8-9-40-20-10-17(3-4-18(20)27)41-15-28(29,30)31/h2-5,10,12H,6-9,11,14-15H2,1H3,(H,34,39)(H,35,38)/t27-/m0/s1
InChIKeyABEWWFKDVICIMT-MHZLTWQESA-N
MW566.54 g/mol
LogP3.51
Rot. Bonds6

About (4R)-N-[(1-cyanocyclopropyl)methyl]-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-[(1-cyanocyclopropyl)methyl]-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 146606864) has the molecular formula C28H25F3N6O4 and a molecular weight of 566.54 g/mol. Its IUPAC name is (4R)-N-[(1-cyanocyclopropyl)methyl]-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-[(1-cyanocyclopropyl)methyl]-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 CID146606864
Molecular FormulaC28H25F3N6O4
Molecular Weight566.54 g/mol
Exact Mass566.19
IUPAC Name(4R)-N-[(1-cyanocyclopropyl)methyl]-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)NCC2(C#N)CC2)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1
InChIInChI=1S/C28H25F3N6O4/c1-16-2-5-21(33-12-16)37-23(25(39)34-14-26(13-32)6-7-26)22-19(36-37)11-27(35-24(22)38)8-9-40-20-10-17(3-4-18(20)27)41-15-28(29,30)31/h2-5,10,12H,6-9,11,14-15H2,1H3,(H,34,39)(H,35,38)/t27-/m0/s1
InChIKeyABEWWFKDVICIMT-MHZLTWQESA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-N-[(1-cyanocyclopropyl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1-cyanocyclopropyl)methyl]-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-[(1-cyanocyclopropyl)methyl]-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 146606864) is (4R)-N-[(1-cyanocyclopropyl)methyl]-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-[(1-cyanocyclopropyl)methyl]-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-[(1-cyanocyclopropyl)methyl]-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)NCC2(C#N)CC2)C(=O)N[C@@]2(CCOc4cc(OCC(F)(F)F)ccc42)C3)nc1.
What is the InChIKey of (4R)-N-[(1-cyanocyclopropyl)methyl]-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 ABEWWFKDVICIMT-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25F3N6O4/c1-16-2-5-21(33-12-16)37-23(25(39)34-14-26(13-32)6-7-26)22-19(36-37)11-27(35-24(22)38)8-9-40-20-10-17(3-4-18(20)27)41-15-28(29,30)31/h2-5,10,12H,6-9,11,14-15H2,1H3,(H,34,39)(H,35,38)/t27-/m0/s1.
What are the key properties of (4R)-N-[(1-cyanocyclopropyl)methyl]-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-[(1-cyanocyclopropyl)methyl]-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 566.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1-cyanocyclopropyl)methyl]-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 146606864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).