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

C25H27F3N10OS — CID 90231892

IUPAC4-(4-cyclopropylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESC[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN(C)CC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C25H27F3N10OS/c1-15(25(26,27)28)38-14-31-34-22(38)24-33-21(12-40-24)32-23(39)17-9-19(37-11-18(30-13-37)16-3-4-16)20(10-29-17)36-7-5-35(2)6-8-36/h9-16H,3-8H2,1-2H3,(H,32,39)/t15-/m0/s1
InChIKeyGQWUPQVHSCGKAI-HNNXBMFYSA-N
MW572.62 g/mol
LogP3.99
Rot. Bonds7

About 4-(4-cyclopropylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-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-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (PubChem CID 90231892) has the molecular formula C25H27F3N10OS and a molecular weight of 572.62 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-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-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
PubChem CID90231892
Molecular FormulaC25H27F3N10OS
Molecular Weight572.62 g/mol
Exact Mass572.20
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESC[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN(C)CC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C25H27F3N10OS/c1-15(25(26,27)28)38-14-31-34-22(38)24-33-21(12-40-24)32-23(39)17-9-19(37-11-18(30-13-37)16-3-4-16)20(10-29-17)36-7-5-35(2)6-8-36/h9-16H,3-8H2,1-2H3,(H,32,39)/t15-/m0/s1
InChIKeyGQWUPQVHSCGKAI-HNNXBMFYSA-N
XLogP3.99
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-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-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (CID 90231892) is 4-(4-cyclopropylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-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-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-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-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN(C)CC3)cn2)cs1)C(F)(F)F.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The InChIKey is GQWUPQVHSCGKAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27F3N10OS/c1-15(25(26,27)28)38-14-31-34-22(38)24-33-21(12-40-24)32-23(39)17-9-19(37-11-18(30-13-37)16-3-4-16)20(10-29-17)36-7-5-35(2)6-8-36/h9-16H,3-8H2,1-2H3,(H,32,39)/t15-/m0/s1.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-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-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-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 572.62 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)-N-[2-[4-[(2S)-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 90231892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).