1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile

C32H39F3N12O2 — CID 140929195

IUPAC1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CNN2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)C6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1
InChIInChI=1S/C32H39F3N12O2/c33-32(34,35)22-12-21(13-22)29(49)47-24-3-4-25(47)17-43(16-24)26-2-1-7-46-28(26)40-30(41-46)39-23-14-37-45(15-23)18-27(48)42-8-10-44(11-9-42)38-20-31(19-36)5-6-31/h1-2,7,14-15,21-22,24-25,38H,3-6,8-13,16-18,20H2,(H,39,41)
InChIKeyGKESOFFNJKTFNZ-UHFFFAOYSA-N
MW680.74 g/mol
LogP2.39
Rot. Bonds9

About 1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile

1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 140929195) has the molecular formula C32H39F3N12O2 and a molecular weight of 680.74 g/mol. Its IUPAC name is 1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile
PubChem CID140929195
Molecular FormulaC32H39F3N12O2
Molecular Weight680.74 g/mol
Exact Mass680.33
IUPAC Name1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CNN2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)C6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1
InChIInChI=1S/C32H39F3N12O2/c33-32(34,35)22-12-21(13-22)29(49)47-24-3-4-25(47)17-43(16-24)26-2-1-7-46-28(26)40-30(41-46)39-23-14-37-45(15-23)18-27(48)42-8-10-44(11-9-42)38-20-31(19-36)5-6-31/h1-2,7,14-15,21-22,24-25,38H,3-6,8-13,16-18,20H2,(H,39,41)
InChIKeyGKESOFFNJKTFNZ-UHFFFAOYSA-N
XLogP2.39
TPSA142.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)pyrrolidine-2-carboxamide
CID 24785806
US10189836, Example 2
CID 129246860
US10189836, Example 62
CID 129246862
US10189836, Example 13
CID 129247169
US10189836, Example 97
CID 129269431
US10189836, Example 103
CID 129269442
US10189836, Example 197
CID 129269465
US10189836, Example 10
CID 129269528
US10189836, Example 59
CID 129269536
US10189836, Example 60
CID 129269541
US10189836, Example 94
CID 129269554
US10189836, Example 91
CID 129269556

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile (CID 140929195) is 1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile is N#CC1(CNN2CCN(C(=O)Cn3cc(Nc4nc5c(N6CC7CCC(C6)N7C(=O)C6CC(C(F)(F)F)C6)cccn5n4)cn3)CC2)CC1.
What is the InChIKey of 1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is GKESOFFNJKTFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N12O2/c33-32(34,35)22-12-21(13-22)29(49)47-24-3-4-25(47)17-43(16-24)26-2-1-7-46-28(26)40-30(41-46)39-23-14-37-45(15-23)18-27(48)42-8-10-44(11-9-42)38-20-31(19-36)5-6-31/h1-2,7,14-15,21-22,24-25,38H,3-6,8-13,16-18,20H2,(H,39,41).
What are the key properties of 1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile?
1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 680.74 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4-[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]piperazin-1-yl]amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 140929195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).