2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

C30H35FN10O2 — CID 129269793

IUPAC2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)Cc5ccccc5F)cccn4n3)cn2)CC1
InChIInChI=1S/C30H35FN10O2/c1-36-11-13-37(14-12-36)28(43)20-39-17-22(16-32-39)33-30-34-29-26(7-4-10-40(29)35-30)38-18-23-8-9-24(19-38)41(23)27(42)15-21-5-2-3-6-25(21)31/h2-7,10,16-17,23-24H,8-9,11-15,18-20H2,1H3,(H,33,35)
InChIKeyNKZLGIYXFFWYKT-UHFFFAOYSA-N
MW586.68 g/mol
LogP2.00
Rot. Bonds7

About 2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 129269793) has the molecular formula C30H35FN10O2 and a molecular weight of 586.68 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID129269793
Molecular FormulaC30H35FN10O2
Molecular Weight586.68 g/mol
Exact Mass586.29
IUPAC Name2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)Cc5ccccc5F)cccn4n3)cn2)CC1
InChIInChI=1S/C30H35FN10O2/c1-36-11-13-37(14-12-36)28(43)20-39-17-22(16-32-39)33-30-34-29-26(7-4-10-40(29)35-30)38-18-23-8-9-24(19-38)41(23)27(42)15-21-5-2-3-6-25(21)31/h2-7,10,16-17,23-24H,8-9,11-15,18-20H2,1H3,(H,33,35)
InChIKeyNKZLGIYXFFWYKT-UHFFFAOYSA-N
XLogP2.00
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (CID 129269793) is 2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)Cc5ccccc5F)cccn4n3)cn2)CC1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is NKZLGIYXFFWYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN10O2/c1-36-11-13-37(14-12-36)28(43)20-39-17-22(16-32-39)33-30-34-29-26(7-4-10-40(29)35-30)38-18-23-8-9-24(19-38)41(23)27(42)15-21-5-2-3-6-25(21)31/h2-7,10,16-17,23-24H,8-9,11-15,18-20H2,1H3,(H,33,35).
What are the key properties of 2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?
2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 586.68 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 129269793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).