4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

C25H26F3N9OS — CID 90231952

IUPAC4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCC(n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCCC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C25H26F3N9OS/c1-15(25(26,27)28)37-14-31-34-22(37)24-33-21(12-39-24)32-23(38)17-9-19(36-11-18(30-13-36)16-5-6-16)20(10-29-17)35-7-3-2-4-8-35/h9-16H,2-8H2,1H3,(H,32,38)
InChIKeyZOJDZQWISFZXHI-UHFFFAOYSA-N
MW557.61 g/mol
LogP5.23
Rot. Bonds7

About 4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (PubChem CID 90231952) has the molecular formula C25H26F3N9OS and a molecular weight of 557.61 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
PubChem CID90231952
Molecular FormulaC25H26F3N9OS
Molecular Weight557.61 g/mol
Exact Mass557.19
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCC(n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCCC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C25H26F3N9OS/c1-15(25(26,27)28)37-14-31-34-22(37)24-33-21(12-39-24)32-23(38)17-9-19(36-11-18(30-13-36)16-5-6-16)20(10-29-17)35-7-3-2-4-8-35/h9-16H,2-8H2,1H3,(H,32,38)
InChIKeyZOJDZQWISFZXHI-UHFFFAOYSA-N
XLogP5.23
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (CID 90231952) is 4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is CC(n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCCC3)cn2)cs1)C(F)(F)F.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The InChIKey is ZOJDZQWISFZXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N9OS/c1-15(25(26,27)28)37-14-31-34-22(37)24-33-21(12-39-24)32-23(38)17-9-19(36-11-18(30-13-36)16-5-6-16)20(10-29-17)35-7-3-2-4-8-35/h9-16H,2-8H2,1H3,(H,32,38).
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide has a molecular weight of 557.61 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-5-piperidin-1-yl-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 90231952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).