4-[1-(difluoromethyl)-6-methylindazol-7-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

C29H30F2N6O2 — CID 170925771

IUPAC4-[1-(difluoromethyl)-6-methylindazol-7-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)ccc6cnn(C(F)F)c56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C29H30F2N6O2/c1-5-22(38)36-15-29(16-36)8-9-35(14-29)26-19(11-32)24(20-13-39-28(3,4)10-21(20)34-26)23-17(2)6-7-18-12-33-37(25(18)23)27(30)31/h5-7,12,27H,1,8-10,13-16H2,2-4H3
InChIKeyPOTACMLTBKSYJN-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.75
Rot. Bonds4

About 4-[1-(difluoromethyl)-6-methylindazol-7-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-[1-(difluoromethyl)-6-methylindazol-7-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 170925771) has the molecular formula C29H30F2N6O2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)-6-methylindazol-7-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-[1-(difluoromethyl)-6-methylindazol-7-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 CID170925771
Molecular FormulaC29H30F2N6O2
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name4-[1-(difluoromethyl)-6-methylindazol-7-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)ccc6cnn(C(F)F)c56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C29H30F2N6O2/c1-5-22(38)36-15-29(16-36)8-9-35(14-29)26-19(11-32)24(20-13-39-28(3,4)10-21(20)34-26)23-17(2)6-7-18-12-33-37(25(18)23)27(30)31/h5-7,12,27H,1,8-10,13-16H2,2-4H3
InChIKeyPOTACMLTBKSYJN-UHFFFAOYSA-N
XLogP4.75
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.75
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 4-[1-(difluoromethyl)-6-methylindazol-7-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-[1-(difluoromethyl)-6-methylindazol-7-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 170925771) is 4-[1-(difluoromethyl)-6-methylindazol-7-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-[1-(difluoromethyl)-6-methylindazol-7-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-[1-(difluoromethyl)-6-methylindazol-7-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)ccc6cnn(C(F)F)c56)c3C#N)COC(C)(C)C4)C2)C1.
What is the InChIKey of 4-[1-(difluoromethyl)-6-methylindazol-7-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 POTACMLTBKSYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-5-22(38)36-15-29(16-36)8-9-35(14-29)26-19(11-32)24(20-13-39-28(3,4)10-21(20)34-26)23-17(2)6-7-18-12-33-37(25(18)23)27(30)31/h5-7,12,27H,1,8-10,13-16H2,2-4H3.
What are the key properties of 4-[1-(difluoromethyl)-6-methylindazol-7-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-[1-(difluoromethyl)-6-methylindazol-7-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 532.60 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)-6-methylindazol-7-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 170925771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).