1-[7-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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

C28H31ClFN5O2 — CID 167037487

IUPAC1-[7-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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)c(Cl)cc6cnn(C)c56)c3F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C28H31ClFN5O2/c1-6-21(36)35-14-28(15-35)7-8-34(13-28)26-24(30)23(18-12-37-27(3,4)10-20(18)32-26)22-16(2)19(29)9-17-11-31-33(5)25(17)22/h6,9,11H,1,7-8,10,12-15H2,2-5H3
InChIKeyVXRKIEYUBHEILE-UHFFFAOYSA-N
MW524.04 g/mol
LogP4.81
Rot. Bonds3

About 1-[7-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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 167037487) has the molecular formula C28H31ClFN5O2 and a molecular weight of 524.04 g/mol. Its IUPAC name is 1-[7-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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 CID167037487
Molecular FormulaC28H31ClFN5O2
Molecular Weight524.04 g/mol
Exact Mass523.22
IUPAC Name1-[7-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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)c(Cl)cc6cnn(C)c56)c3F)COC(C)(C)C4)C2)C1
InChIInChI=1S/C28H31ClFN5O2/c1-6-21(36)35-14-28(15-35)7-8-34(13-28)26-24(30)23(18-12-37-27(3,4)10-20(18)32-26)22-16(2)19(29)9-17-11-31-33(5)25(17)22/h6,9,11H,1,7-8,10,12-15H2,2-5H3
InChIKeyVXRKIEYUBHEILE-UHFFFAOYSA-N
XLogP4.81
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.04
LogP ≤ 54.81
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-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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 167037487) is 1-[7-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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)c(Cl)cc6cnn(C)c56)c3F)COC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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 VXRKIEYUBHEILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O2/c1-6-21(36)35-14-28(15-35)7-8-34(13-28)26-24(30)23(18-12-37-27(3,4)10-20(18)32-26)22-16(2)19(29)9-17-11-31-33(5)25(17)22/h6,9,11H,1,7-8,10,12-15H2,2-5H3.
What are the key properties of 1-[7-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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 524.04 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(5-chloro-1,6-dimethylindazol-7-yl)-3-fluoro-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 167037487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).