1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile

C33H40F3N11O2 — CID 129270121

IUPAC1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CNC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)C6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1
InChIInChI=1S/C33H40F3N11O2/c34-33(35,36)22-12-21(13-22)30(49)47-25-3-4-26(47)17-44(16-25)27-2-1-9-46-29(27)41-31(42-46)40-24-14-39-45(15-24)18-28(48)43-10-5-23(6-11-43)38-20-32(19-37)7-8-32/h1-2,9,14-15,21-23,25-26,38H,3-8,10-13,16-18,20H2,(H,40,42)
InChIKeyLZINSWFNTJQFRX-UHFFFAOYSA-N
MW679.75 g/mol
LogP3.32
Rot. Bonds9

About 1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile

1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 129270121) has the molecular formula C33H40F3N11O2 and a molecular weight of 679.75 g/mol. Its IUPAC name is 1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile
PubChem CID129270121
Molecular FormulaC33H40F3N11O2
Molecular Weight679.75 g/mol
Exact Mass679.33
IUPAC Name1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CNC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)C6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1
InChIInChI=1S/C33H40F3N11O2/c34-33(35,36)22-12-21(13-22)30(49)47-25-3-4-26(47)17-44(16-25)27-2-1-9-46-29(27)41-31(42-46)40-24-14-39-45(15-24)18-28(48)43-10-5-23(6-11-43)38-20-32(19-37)7-8-32/h1-2,9,14-15,21-23,25-26,38H,3-8,10-13,16-18,20H2,(H,40,42)
InChIKeyLZINSWFNTJQFRX-UHFFFAOYSA-N
XLogP3.32
TPSA139.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.75
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile (CID 129270121) is 1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile is N#CC1(CNC2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)C6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1.
What is the InChIKey of 1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is LZINSWFNTJQFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N11O2/c34-33(35,36)22-12-21(13-22)30(49)47-25-3-4-26(47)17-44(16-25)27-2-1-9-46-29(27)41-31(42-46)40-24-14-39-45(15-24)18-28(48)43-10-5-23(6-11-43)38-20-32(19-37)7-8-32/h1-2,9,14-15,21-23,25-26,38H,3-8,10-13,16-18,20H2,(H,40,42).
What are the key properties of 1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 679.75 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 129270121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).