4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

C27H25F3N6O2 — CID 167037101

IUPAC4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)COC(C(F)(F)F)C4)C2)C1
InChIInChI=1S/C27H25F3N6O2/c1-3-22(37)36-13-26(14-36)6-7-35(12-26)25-16(9-31)24(23-15(2)4-5-19-17(23)10-32-34-19)18-11-38-21(27(28,29)30)8-20(18)33-25/h3-5,10,21H,1,6-8,11-14H2,2H3,(H,32,34)
InChIKeyUZFDFHCABDFCPP-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.03
Rot. Bonds3

About 4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 167037101) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID167037101
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)COC(C(F)(F)F)C4)C2)C1
InChIInChI=1S/C27H25F3N6O2/c1-3-22(37)36-13-26(14-36)6-7-35(12-26)25-16(9-31)24(23-15(2)4-5-19-17(23)10-32-34-19)18-11-38-21(27(28,29)30)8-20(18)33-25/h3-5,10,21H,1,6-8,11-14H2,2H3,(H,32,34)
InChIKeyUZFDFHCABDFCPP-UHFFFAOYSA-N
XLogP4.03
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile (CID 167037101) is 4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)COC(C(F)(F)F)C4)C2)C1.
What is the InChIKey of 4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is UZFDFHCABDFCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-3-22(37)36-13-26(14-36)6-7-35(12-26)25-16(9-31)24(23-15(2)4-5-19-17(23)10-32-34-19)18-11-38-21(27(28,29)30)8-20(18)33-25/h3-5,10,21H,1,6-8,11-14H2,2H3,(H,32,34).
What are the key properties of 4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile?
4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 522.53 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 167037101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).