1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone

C32H42F3N11O3 — CID 129269802

IUPAC1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C32H42F3N11O3/c33-32(34,35)23-16-43(17-23)31(48)46-25-3-4-26(46)20-42(19-25)27-2-1-7-45-29(27)38-30(39-45)37-24-14-36-44(18-24)21-28(47)41-8-5-22(6-9-41)15-40-10-12-49-13-11-40/h1-2,7,14,18,22-23,25-26H,3-6,8-13,15-17,19-21H2,(H,37,39)
InChIKeyDBADYFVVCPAWQA-UHFFFAOYSA-N
MW685.76 g/mol
LogP2.51
Rot. Bonds7

About 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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 129269802) has the molecular formula C32H42F3N11O3 and a molecular weight of 685.76 g/mol. Its IUPAC name is 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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 CID129269802
Molecular FormulaC32H42F3N11O3
Molecular Weight685.76 g/mol
Exact Mass685.34
IUPAC Name1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESO=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C32H42F3N11O3/c33-32(34,35)23-16-43(17-23)31(48)46-25-3-4-26(46)20-42(19-25)27-2-1-7-45-29(27)38-30(39-45)37-24-14-36-44(18-24)21-28(47)41-8-5-22(6-9-41)15-40-10-12-49-13-11-40/h1-2,7,14,18,22-23,25-26H,3-6,8-13,15-17,19-21H2,(H,37,39)
InChIKeyDBADYFVVCPAWQA-UHFFFAOYSA-N
XLogP2.51
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.76
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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 129269802) is 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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 O=C(Cn1cc(Nc2nc3c(N4CC5CCC(C4)N5C(=O)N4CC(C(F)(F)F)C4)cccn3n2)cn1)N1CCC(CN2CCOCC2)CC1.
What is the InChIKey of 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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 DBADYFVVCPAWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N11O3/c33-32(34,35)23-16-43(17-23)31(48)46-25-3-4-26(46)20-42(19-25)27-2-1-7-45-29(27)38-30(39-45)37-24-14-36-44(18-24)21-28(47)41-8-5-22(6-9-41)15-40-10-12-49-13-11-40/h1-2,7,14,18,22-23,25-26H,3-6,8-13,15-17,19-21H2,(H,37,39).
What are the key properties of 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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 685.76 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-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 129269802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).