4-(5-fluoro-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

C27H27FN6O2 — CID 167037498

IUPAC4-(5-fluoro-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(F)ccc6[nH]ncc56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C27H27FN6O2/c1-4-22(35)34-14-27(15-34)7-8-33(13-27)25-16(10-29)23(18-12-36-26(2,3)9-21(18)31-25)24-17-11-30-32-20(17)6-5-19(24)28/h4-6,11H,1,7-9,12-15H2,2-3H3,(H,30,32)
InChIKeyITWUGVLTXGUQQM-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.71
Rot. Bonds3

About 4-(5-fluoro-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-(5-fluoro-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 167037498) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-(5-fluoro-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-(5-fluoro-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 CID167037498
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name4-(5-fluoro-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(F)ccc6[nH]ncc56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C27H27FN6O2/c1-4-22(35)34-14-27(15-34)7-8-33(13-27)25-16(10-29)23(18-12-36-26(2,3)9-21(18)31-25)24-17-11-30-32-20(17)6-5-19(24)28/h4-6,11H,1,7-9,12-15H2,2-3H3,(H,30,32)
InChIKeyITWUGVLTXGUQQM-UHFFFAOYSA-N
XLogP3.71
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.71
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-(5-fluoro-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-(5-fluoro-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 167037498) is 4-(5-fluoro-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-(5-fluoro-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-(5-fluoro-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(F)ccc6[nH]ncc56)c3C#N)COC(C)(C)C4)C2)C1.
What is the InChIKey of 4-(5-fluoro-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 ITWUGVLTXGUQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-4-22(35)34-14-27(15-34)7-8-33(13-27)25-16(10-29)23(18-12-36-26(2,3)9-21(18)31-25)24-17-11-30-32-20(17)6-5-19(24)28/h4-6,11H,1,7-9,12-15H2,2-3H3,(H,30,32).
What are the key properties of 4-(5-fluoro-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-(5-fluoro-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 486.55 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-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 167037498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).