1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C28H31F2N5O2 — CID 167037093

IUPAC1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C(F)F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C28H31F2N5O2/c1-5-21(36)35-14-28(15-35)8-9-34(13-28)26-24(25(29)30)23(18-12-37-27(3,4)10-20(18)32-26)22-16(2)6-7-19-17(22)11-31-33-19/h5-7,11,25H,1,8-10,12-15H2,2-4H3,(H,31,33)
InChIKeyZTTFYQNOVWLHAF-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.95
Rot. Bonds4

About 1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037093) has the molecular formula C28H31F2N5O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037093
Molecular FormulaC28H31F2N5O2
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C(F)F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C28H31F2N5O2/c1-5-21(36)35-14-28(15-35)8-9-34(13-28)26-24(25(29)30)23(18-12-37-27(3,4)10-20(18)32-26)22-16(2)6-7-19-17(22)11-31-33-19/h5-7,11,25H,1,8-10,12-15H2,2-4H3,(H,31,33)
InChIKeyZTTFYQNOVWLHAF-UHFFFAOYSA-N
XLogP4.95
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037093) is 1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C(F)F)COC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is ZTTFYQNOVWLHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O2/c1-5-21(36)35-14-28(15-35)8-9-34(13-28)26-24(25(29)30)23(18-12-37-27(3,4)10-20(18)32-26)22-16(2)6-7-19-17(22)11-31-33-19/h5-7,11,25H,1,8-10,12-15H2,2-4H3,(H,31,33).
What are the key properties of 1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 507.59 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(difluoromethyl)-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).