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

C30H35F3N10O3S — CID 129270220

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H35F3N10O3S/c1-38-11-13-39(14-12-38)27(44)19-41-16-23(15-34-41)35-29-36-28-26(3-2-10-42(28)37-29)40-17-24-8-9-25(18-40)43(24)47(45,46)20-21-4-6-22(7-5-21)30(31,32)33/h2-7,10,15-16,24-25H,8-9,11-14,17-20H2,1H3,(H,35,37)
InChIKeyPYGBRCGTMCNNIT-UHFFFAOYSA-N
MW672.74 g/mol
LogP2.65
Rot. Bonds8

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

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 129270220) has the molecular formula C30H35F3N10O3S and a molecular weight of 672.74 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID129270220
Molecular FormulaC30H35F3N10O3S
Molecular Weight672.74 g/mol
Exact Mass672.26
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H35F3N10O3S/c1-38-11-13-39(14-12-38)27(44)19-41-16-23(15-34-41)35-29-36-28-26(3-2-10-42(28)37-29)40-17-24-8-9-25(18-40)43(24)47(45,46)20-21-4-6-22(7-5-21)30(31,32)33/h2-7,10,15-16,24-25H,8-9,11-14,17-20H2,1H3,(H,35,37)
InChIKeyPYGBRCGTMCNNIT-UHFFFAOYSA-N
XLogP2.65
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 129270220) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)Cc5ccc(C(F)(F)F)cc5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is PYGBRCGTMCNNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N10O3S/c1-38-11-13-39(14-12-38)27(44)19-41-16-23(15-34-41)35-29-36-28-26(3-2-10-42(28)37-29)40-17-24-8-9-25(18-40)43(24)47(45,46)20-21-4-6-22(7-5-21)30(31,32)33/h2-7,10,15-16,24-25H,8-9,11-14,17-20H2,1H3,(H,35,37).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 672.74 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 129270220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).