4-(4-cyclopropylimidazol-1-yl)-5-(4-hydroxy-4-methylpiperidin-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

C26H28F3N9O2S — CID 90231923

IUPAC4-(4-cyclopropylimidazol-1-yl)-5-(4-hydroxy-4-methylpiperidin-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(N3CCC(C)(O)CC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C26H28F3N9O2S/c1-15(26(27,28)29)38-14-32-35-22(38)24-34-21(12-41-24)33-23(39)17-9-19(37-11-18(31-13-37)16-3-4-16)20(10-30-17)36-7-5-25(2,40)6-8-36/h9-16,40H,3-8H2,1-2H3,(H,33,39)/t15-/m0/s1
InChIKeyMQGKAHLKCUKYGG-HNNXBMFYSA-N
MW587.63 g/mol
LogP4.59
Rot. Bonds7

About 4-(4-cyclopropylimidazol-1-yl)-5-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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 90231923) has the molecular formula C26H28F3N9O2S and a molecular weight of 587.63 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-5-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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 CID90231923
Molecular FormulaC26H28F3N9O2S
Molecular Weight587.63 g/mol
Exact Mass587.20
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-5-(4-hydroxy-4-methylpiperidin-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(N3CCC(C)(O)CC3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C26H28F3N9O2S/c1-15(26(27,28)29)38-14-32-35-22(38)24-34-21(12-41-24)33-23(39)17-9-19(37-11-18(31-13-37)16-3-4-16)20(10-30-17)36-7-5-25(2,40)6-8-36/h9-16,40H,3-8H2,1-2H3,(H,33,39)/t15-/m0/s1
InChIKeyMQGKAHLKCUKYGG-HNNXBMFYSA-N
XLogP4.59
TPSA126.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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 90231923) is 4-(4-cyclopropylimidazol-1-yl)-5-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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(N3CCC(C)(O)CC3)cn2)cs1)C(F)(F)F.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-5-(4-hydroxy-4-methylpiperidin-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 MQGKAHLKCUKYGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28F3N9O2S/c1-15(26(27,28)29)38-14-32-35-22(38)24-34-21(12-41-24)33-23(39)17-9-19(37-11-18(31-13-37)16-3-4-16)20(10-30-17)36-7-5-25(2,40)6-8-36/h9-16,40H,3-8H2,1-2H3,(H,33,39)/t15-/m0/s1.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-5-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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 587.63 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-5-(4-hydroxy-4-methylpiperidin-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 90231923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).