4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide

C21H20F3N9OS — CID 24888613

IUPAC4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide
SMILESNC(=O)c1cc(-c2cnc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)nc3)c3ncnn23)cs1
InChIInChI=1S/C21H20F3N9OS/c22-21(23,24)11-31-3-5-32(6-4-31)17-2-1-14(8-26-17)30-19-20-28-12-29-33(20)15(9-27-19)13-7-16(18(25)34)35-10-13/h1-2,7-10,12H,3-6,11H2,(H2,25,34)(H,27,30)
InChIKeyAQUIBDVXRAUIFS-UHFFFAOYSA-N
MW503.51 g/mol
LogP2.77
Rot. Bonds6

About 4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide

4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide (PubChem CID 24888613) has the molecular formula C21H20F3N9OS and a molecular weight of 503.51 g/mol. Its IUPAC name is 4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide
PubChem CID24888613
Molecular FormulaC21H20F3N9OS
Molecular Weight503.51 g/mol
Exact Mass503.15
IUPAC Name4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide
SMILESNC(=O)c1cc(-c2cnc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)nc3)c3ncnn23)cs1
InChIInChI=1S/C21H20F3N9OS/c22-21(23,24)11-31-3-5-32(6-4-31)17-2-1-14(8-26-17)30-19-20-28-12-29-33(20)15(9-27-19)13-7-16(18(25)34)35-10-13/h1-2,7-10,12H,3-6,11H2,(H2,25,34)(H,27,30)
InChIKeyAQUIBDVXRAUIFS-UHFFFAOYSA-N
XLogP2.77
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
The IUPAC name of 4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide (CID 24888613) is 4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide is NC(=O)c1cc(-c2cnc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)nc3)c3ncnn23)cs1.
What is the InChIKey of 4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
The InChIKey is AQUIBDVXRAUIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N9OS/c22-21(23,24)11-31-3-5-32(6-4-31)17-2-1-14(8-26-17)30-19-20-28-12-29-33(20)15(9-27-19)13-7-16(18(25)34)35-10-13/h1-2,7-10,12H,3-6,11H2,(H2,25,34)(H,27,30).
What are the key properties of 4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide?
4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24888613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).