2-(2,2-difluorocyclopropyl)-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

C27H34F2N10O2 — CID 129270003

IUPAC2-(2,2-difluorocyclopropyl)-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)CC5CC5(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H34F2N10O2/c1-34-7-9-35(10-8-34)24(41)17-37-14-19(13-30-37)31-26-32-25-22(3-2-6-38(25)33-26)36-15-20-4-5-21(16-36)39(20)23(40)11-18-12-27(18,28)29/h2-3,6,13-14,18,20-21H,4-5,7-12,15-17H2,1H3,(H,31,33)
InChIKeyVLTFQOYLIGFUPZ-UHFFFAOYSA-N
MW568.63 g/mol
LogP1.67
Rot. Bonds7

About 2-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-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 129270003) has the molecular formula C27H34F2N10O2 and a molecular weight of 568.63 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-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 CID129270003
Molecular FormulaC27H34F2N10O2
Molecular Weight568.63 g/mol
Exact Mass568.28
IUPAC Name2-(2,2-difluorocyclopropyl)-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)CC5CC5(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C27H34F2N10O2/c1-34-7-9-35(10-8-34)24(41)17-37-14-19(13-30-37)31-26-32-25-22(3-2-6-38(25)33-26)36-15-20-4-5-21(16-36)39(20)23(40)11-18-12-27(18,28)29/h2-3,6,13-14,18,20-21H,4-5,7-12,15-17H2,1H3,(H,31,33)
InChIKeyVLTFQOYLIGFUPZ-UHFFFAOYSA-N
XLogP1.67
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(2,2-difluorocyclopropyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-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 129270003) is 2-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-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)CC5CC5(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 2-(2,2-difluorocyclopropyl)-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 VLTFQOYLIGFUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N10O2/c1-34-7-9-35(10-8-34)24(41)17-37-14-19(13-30-37)31-26-32-25-22(3-2-6-38(25)33-26)36-15-20-4-5-21(16-36)39(20)23(40)11-18-12-27(18,28)29/h2-3,6,13-14,18,20-21H,4-5,7-12,15-17H2,1H3,(H,31,33).
What are the key properties of 2-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-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 568.63 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclopropyl)-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 129270003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).