1-[7-[3-(difluoromethyl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C29H33F2N5O2 — CID 167037508

IUPAC1-[7-[3-(difluoromethyl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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)ccc6cnn(C)c56)c3C(F)F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C29H33F2N5O2/c1-6-21(37)36-15-29(16-36)9-10-35(14-29)27-24(26(30)31)23(19-13-38-28(3,4)11-20(19)33-27)22-17(2)7-8-18-12-32-34(5)25(18)22/h6-8,12,26H,1,9-11,13-16H2,2-5H3
InChIKeyPXMVCNDFJKMEOL-UHFFFAOYSA-N
MW521.61 g/mol
LogP4.96
Rot. Bonds4

About 1-[7-[3-(difluoromethyl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037508) has the molecular formula C29H33F2N5O2 and a molecular weight of 521.61 g/mol. Its IUPAC name is 1-[7-[3-(difluoromethyl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037508
Molecular FormulaC29H33F2N5O2
Molecular Weight521.61 g/mol
Exact Mass521.26
IUPAC Name1-[7-[3-(difluoromethyl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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)ccc6cnn(C)c56)c3C(F)F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C29H33F2N5O2/c1-6-21(37)36-15-29(16-36)9-10-35(14-29)27-24(26(30)31)23(19-13-38-28(3,4)11-20(19)33-27)22-17(2)7-8-18-12-32-34(5)25(18)22/h6-8,12,26H,1,9-11,13-16H2,2-5H3
InChIKeyPXMVCNDFJKMEOL-UHFFFAOYSA-N
XLogP4.96
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.96
H-Bond Donors ≤ 50
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 1-[7-[3-(difluoromethyl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037508) is 1-[7-[3-(difluoromethyl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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)ccc6cnn(C)c56)c3C(F)F)COC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[3-(difluoromethyl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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 PXMVCNDFJKMEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O2/c1-6-21(37)36-15-29(16-36)9-10-35(14-29)27-24(26(30)31)23(19-13-38-28(3,4)11-20(19)33-27)22-17(2)7-8-18-12-32-34(5)25(18)22/h6-8,12,26H,1,9-11,13-16H2,2-5H3.
What are the key properties of 1-[7-[3-(difluoromethyl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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 521.61 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(difluoromethyl)-4-(1,6-dimethylindazol-7-yl)-7,7-dimethyl-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 167037508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).