1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]

C25H29FN4O — CID 70451133

IUPAC1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]
SMILESCc1c(N2CCC3(CC2)OC(C)(C)c2cc(F)ccc23)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C25H29FN4O/c1-16-21(8-11-30-22(14-17-4-5-17)27-28-23(16)30)29-12-9-25(10-13-29)19-7-6-18(26)15-20(19)24(2,3)31-25/h6-8,11,15,17H,4-5,9-10,12-14H2,1-3H3
InChIKeyJSLYCYPDHBMZHW-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.89
Rot. Bonds3

About 1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]

1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] (PubChem CID 70451133) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine].

Molecular Properties

Compound Name1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]
PubChem CID70451133
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]
SMILESCc1c(N2CCC3(CC2)OC(C)(C)c2cc(F)ccc23)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C25H29FN4O/c1-16-21(8-11-30-22(14-17-4-5-17)27-28-23(16)30)29-12-9-25(10-13-29)19-7-6-18(26)15-20(19)24(2,3)31-25/h6-8,11,15,17H,4-5,9-10,12-14H2,1-3H3
InChIKeyJSLYCYPDHBMZHW-UHFFFAOYSA-N
XLogP4.89
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]?
The IUPAC name of 1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] (CID 70451133) is 1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine].
What is the SMILES notation for 1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]?
The canonical SMILES for 1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] is Cc1c(N2CCC3(CC2)OC(C)(C)c2cc(F)ccc23)ccn2c(CC3CC3)nnc12.
What is the InChIKey of 1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]?
The InChIKey is JSLYCYPDHBMZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-16-21(8-11-30-22(14-17-4-5-17)27-28-23(16)30)29-12-9-25(10-13-29)19-7-6-18(26)15-20(19)24(2,3)31-25/h6-8,11,15,17H,4-5,9-10,12-14H2,1-3H3.
What are the key properties of 1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine]?
1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] has a molecular weight of 420.53 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(cyclopropylmethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-5-fluoro-3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] is sourced from PubChem (CID 70451133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).