4-(4-cyclopropylimidazol-1-yl)-5-pyrrolidin-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

C24H24F3N9OS — CID 90231887

IUPAC4-(4-cyclopropylimidazol-1-yl)-5-pyrrolidin-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(N3CCCC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C24H24F3N9OS/c1-14(24(25,26)27)36-13-30-33-21(36)23-32-20(11-38-23)31-22(37)16-8-18(19(9-28-16)34-6-2-3-7-34)35-10-17(29-12-35)15-4-5-15/h8-15H,2-7H2,1H3,(H,31,37)
InChIKeyITXKFABJUPGBQB-UHFFFAOYSA-N
MW543.58 g/mol
LogP4.84
Rot. Bonds7

About 4-(4-cyclopropylimidazol-1-yl)-5-pyrrolidin-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-pyrrolidin-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 90231887) has the molecular formula C24H24F3N9OS and a molecular weight of 543.58 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-5-pyrrolidin-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-pyrrolidin-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 CID90231887
Molecular FormulaC24H24F3N9OS
Molecular Weight543.58 g/mol
Exact Mass543.18
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-5-pyrrolidin-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(N3CCCC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C24H24F3N9OS/c1-14(24(25,26)27)36-13-30-33-21(36)23-32-20(11-38-23)31-22(37)16-8-18(19(9-28-16)34-6-2-3-7-34)35-10-17(29-12-35)15-4-5-15/h8-15H,2-7H2,1H3,(H,31,37)
InChIKeyITXKFABJUPGBQB-UHFFFAOYSA-N
XLogP4.84
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 54.84
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-pyrrolidin-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-pyrrolidin-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 90231887) is 4-(4-cyclopropylimidazol-1-yl)-5-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(N3CCCC3)cn2)cs1)C(F)(F)F.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-5-pyrrolidin-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 ITXKFABJUPGBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N9OS/c1-14(24(25,26)27)36-13-30-33-21(36)23-32-20(11-38-23)31-22(37)16-8-18(19(9-28-16)34-6-2-3-7-34)35-10-17(29-12-35)15-4-5-15/h8-15H,2-7H2,1H3,(H,31,37).
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-5-pyrrolidin-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-pyrrolidin-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 543.58 g/mol, XLogP of 4.84, 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-pyrrolidin-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 90231887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).