tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate

C31H38F3N9O3 — CID 155213770

IUPACtert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
SMILESCC[C@H](C)NC(=O)c1cc(-c2cnn(C(c3ccc(C(F)(F)F)nc3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cn2nc(N)nc12
InChIInChI=1S/C31H38F3N9O3/c1-6-18(2)38-27(44)23-13-21(16-43-26(23)39-28(35)40-43)22-15-37-42(17-22)25(20-7-8-24(36-14-20)31(32,33)34)19-9-11-41(12-10-19)29(45)46-30(3,4)5/h7-8,13-19,25H,6,9-12H2,1-5H3,(H2,35,40)(H,38,44)/t18-,25?/m0/s1
InChIKeyHYXJTORHCOSHNG-CPFIQGLUSA-N
MW641.70 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate (PubChem CID 155213770) has the molecular formula C31H38F3N9O3 and a molecular weight of 641.70 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
PubChem CID155213770
Molecular FormulaC31H38F3N9O3
Molecular Weight641.70 g/mol
Exact Mass641.30
IUPAC Nametert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
SMILESCC[C@H](C)NC(=O)c1cc(-c2cnn(C(c3ccc(C(F)(F)F)nc3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cn2nc(N)nc12
InChIInChI=1S/C31H38F3N9O3/c1-6-18(2)38-27(44)23-13-21(16-43-26(23)39-28(35)40-43)22-15-37-42(17-22)25(20-7-8-24(36-14-20)31(32,33)34)19-9-11-41(12-10-19)29(45)46-30(3,4)5/h7-8,13-19,25H,6,9-12H2,1-5H3,(H2,35,40)(H,38,44)/t18-,25?/m0/s1
InChIKeyHYXJTORHCOSHNG-CPFIQGLUSA-N
XLogP5.35
TPSA145.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate (CID 155213770) is tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate is CC[C@H](C)NC(=O)c1cc(-c2cnn(C(c3ccc(C(F)(F)F)nc3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cn2nc(N)nc12.
What is the InChIKey of tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate?
The InChIKey is HYXJTORHCOSHNG-CPFIQGLUSA-N. The full InChI is InChI=1S/C31H38F3N9O3/c1-6-18(2)38-27(44)23-13-21(16-43-26(23)39-28(35)40-43)22-15-37-42(17-22)25(20-7-8-24(36-14-20)31(32,33)34)19-9-11-41(12-10-19)29(45)46-30(3,4)5/h7-8,13-19,25H,6,9-12H2,1-5H3,(H2,35,40)(H,38,44)/t18-,25?/m0/s1.
What are the key properties of tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate has a molecular weight of 641.70 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155213770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).