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

C28H29FN6O2 — CID 167037441

IUPAC4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)cc(F)c6[nH]ncc56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C28H29FN6O2/c1-5-22(36)35-14-28(15-35)6-7-34(13-28)26-17(10-30)24(19-12-37-27(3,4)9-21(19)32-26)23-16(2)8-20(29)25-18(23)11-31-33-25/h5,8,11H,1,6-7,9,12-15H2,2-4H3,(H,31,33)
InChIKeyIVBSVWCNQZNZEW-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.02
Rot. Bonds3

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

4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 167037441) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID167037441
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)cc(F)c6[nH]ncc56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C28H29FN6O2/c1-5-22(36)35-14-28(15-35)6-7-34(13-28)26-17(10-30)24(19-12-37-27(3,4)9-21(19)32-26)23-16(2)8-20(29)25-18(23)11-31-33-25/h5,8,11H,1,6-7,9,12-15H2,2-4H3,(H,31,33)
InChIKeyIVBSVWCNQZNZEW-UHFFFAOYSA-N
XLogP4.02
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 167037441) is 4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)cc(F)c6[nH]ncc56)c3C#N)COC(C)(C)C4)C2)C1.
What is the InChIKey of 4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is IVBSVWCNQZNZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-5-22(36)35-14-28(15-35)6-7-34(13-28)26-17(10-30)24(19-12-37-27(3,4)9-21(19)32-26)23-16(2)8-20(29)25-18(23)11-31-33-25/h5,8,11H,1,6-7,9,12-15H2,2-4H3,(H,31,33).
What are the key properties of 4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 500.58 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-5-methyl-1H-indazol-4-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 167037441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).