1-[4-(2,2-difluoropropylamino)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

C30H38F5N11O2 — CID 129269804

IUPAC1-[4-(2,2-difluoropropylamino)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
SMILESCC(F)(F)CNC1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H38F5N11O2/c1-29(31,32)18-36-20-6-9-41(10-7-20)25(47)17-44-14-21(11-37-44)38-27-39-26-24(3-2-8-45(26)40-27)42-15-22-4-5-23(16-42)46(22)28(48)43-12-19(13-43)30(33,34)35/h2-3,8,11,14,19-20,22-23,36H,4-7,9-10,12-13,15-18H2,1H3,(H,38,40)
InChIKeyOCLMBQDWTMPNCX-UHFFFAOYSA-N
MW679.70 g/mol
LogP3.17
Rot. Bonds8

About 1-[4-(2,2-difluoropropylamino)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-(2,2-difluoropropylamino)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 129269804) has the molecular formula C30H38F5N11O2 and a molecular weight of 679.70 g/mol. Its IUPAC name is 1-[4-(2,2-difluoropropylamino)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-(2,2-difluoropropylamino)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 CID129269804
Molecular FormulaC30H38F5N11O2
Molecular Weight679.70 g/mol
Exact Mass679.31
IUPAC Name1-[4-(2,2-difluoropropylamino)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
SMILESCC(F)(F)CNC1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C30H38F5N11O2/c1-29(31,32)18-36-20-6-9-41(10-7-20)25(47)17-44-14-21(11-37-44)38-27-39-26-24(3-2-8-45(26)40-27)42-15-22-4-5-23(16-42)46(22)28(48)43-12-19(13-43)30(33,34)35/h2-3,8,11,14,19-20,22-23,36H,4-7,9-10,12-13,15-18H2,1H3,(H,38,40)
InChIKeyOCLMBQDWTMPNCX-UHFFFAOYSA-N
XLogP3.17
TPSA119.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.70
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-(2,2-difluoropropylamino)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-(2,2-difluoropropylamino)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-(2,2-difluoropropylamino)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 129269804) is 1-[4-(2,2-difluoropropylamino)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-(2,2-difluoropropylamino)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-(2,2-difluoropropylamino)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 CC(F)(F)CNC1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-[4-(2,2-difluoropropylamino)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 OCLMBQDWTMPNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F5N11O2/c1-29(31,32)18-36-20-6-9-41(10-7-20)25(47)17-44-14-21(11-37-44)38-27-39-26-24(3-2-8-45(26)40-27)42-15-22-4-5-23(16-42)46(22)28(48)43-12-19(13-43)30(33,34)35/h2-3,8,11,14,19-20,22-23,36H,4-7,9-10,12-13,15-18H2,1H3,(H,38,40).
What are the key properties of 1-[4-(2,2-difluoropropylamino)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-(2,2-difluoropropylamino)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 679.70 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoropropylamino)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 129269804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).