2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

C29H30F2N6O2 — CID 167037055

IUPAC2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(C1)CN(c1nc3c(c(-c4c(C)ccc5cnn(C)c45)c1C#N)COC(C)(C)C3)CC2(F)F
InChIInChI=1S/C29H30F2N6O2/c1-6-22(38)36-13-28(14-36)15-37(16-29(28,30)31)26-19(10-32)24(20-12-39-27(3,4)9-21(20)34-26)23-17(2)7-8-18-11-33-35(5)25(18)23/h6-8,11H,1,9,12-16H2,2-5H3
InChIKeyKSTLOEBFKRZZIO-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.14
Rot. Bonds3

About 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 167037055) has the molecular formula C29H30F2N6O2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID167037055
Molecular FormulaC29H30F2N6O2
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(C1)CN(c1nc3c(c(-c4c(C)ccc5cnn(C)c45)c1C#N)COC(C)(C)C3)CC2(F)F
InChIInChI=1S/C29H30F2N6O2/c1-6-22(38)36-13-28(14-36)15-37(16-29(28,30)31)26-19(10-32)24(20-12-39-27(3,4)9-21(20)34-26)23-17(2)7-8-18-11-33-35(5)25(18)23/h6-8,11H,1,9,12-16H2,2-5H3
InChIKeyKSTLOEBFKRZZIO-UHFFFAOYSA-N
XLogP4.14
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 167037055) is 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(C1)CN(c1nc3c(c(-c4c(C)ccc5cnn(C)c45)c1C#N)COC(C)(C)C3)CC2(F)F.
What is the InChIKey of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is KSTLOEBFKRZZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-6-22(38)36-13-28(14-36)15-37(16-29(28,30)31)26-19(10-32)24(20-12-39-27(3,4)9-21(20)34-26)23-17(2)7-8-18-11-33-35(5)25(18)23/h6-8,11H,1,9,12-16H2,2-5H3.
What are the key properties of 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 532.60 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluoro-2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 167037055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).