tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C31H31F3N8O3 — CID 67128158

IUPACtert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4cccnc4)cc(Nc4cc(C(F)(F)F)ccn4)n3)ccn2)CC1
InChIInChI=1S/C31H31F3N8O3/c1-30(2,3)45-29(44)42-13-11-41(12-14-42)27-15-20(6-9-37-27)24-17-23(38-28(43)21-5-4-8-35-19-21)18-26(39-24)40-25-16-22(7-10-36-25)31(32,33)34/h4-10,15-19H,11-14H2,1-3H3,(H2,36,38,39,40,43)
InChIKeyLDLTVXIOXUFHBO-UHFFFAOYSA-N
MW620.64 g/mol
LogP6.01
Rot. Bonds6

About tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67128158) has the molecular formula C31H31F3N8O3 and a molecular weight of 620.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67128158
Molecular FormulaC31H31F3N8O3
Molecular Weight620.64 g/mol
Exact Mass620.25
IUPAC Nametert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4cccnc4)cc(Nc4cc(C(F)(F)F)ccn4)n3)ccn2)CC1
InChIInChI=1S/C31H31F3N8O3/c1-30(2,3)45-29(44)42-13-11-41(12-14-42)27-15-20(6-9-37-27)24-17-23(38-28(43)21-5-4-8-35-19-21)18-26(39-24)40-25-16-22(7-10-36-25)31(32,33)34/h4-10,15-19H,11-14H2,1-3H3,(H2,36,38,39,40,43)
InChIKeyLDLTVXIOXUFHBO-UHFFFAOYSA-N
XLogP6.01
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.64
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]benzamide
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1-acetyl-N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidine-4-carboxamide
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CID 67127906
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CID 67128018
[6-[[5-Fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166625848
(4-Ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 166626093
[6-[[4-(1-Butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 166626245
[6-[[4-(1-Butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166626363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67128158) is tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4cccnc4)cc(Nc4cc(C(F)(F)F)ccn4)n3)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LDLTVXIOXUFHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O3/c1-30(2,3)45-29(44)42-13-11-41(12-14-42)27-15-20(6-9-37-27)24-17-23(38-28(43)21-5-4-8-35-19-21)18-26(39-24)40-25-16-22(7-10-36-25)31(32,33)34/h4-10,15-19H,11-14H2,1-3H3,(H2,36,38,39,40,43).
What are the key properties of tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 620.64 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67128158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).