4-(4-cyclopropylimidazol-1-yl)-5-(3-hydroxy-3-methylazetidin-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

C24H24F3N9O2S — CID 75593356

IUPAC4-(4-cyclopropylimidazol-1-yl)-5-(3-hydroxy-3-methylazetidin-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(N3CC(C)(O)C3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C24H24F3N9O2S/c1-13(24(25,26)27)36-12-30-33-20(36)22-32-19(8-39-22)31-21(37)15-5-17(34-7-16(29-11-34)14-3-4-14)18(6-28-15)35-9-23(2,38)10-35/h5-8,11-14,38H,3-4,9-10H2,1-2H3,(H,31,37)/t13-/m0/s1
InChIKeyUYKUWFVECUXJLS-ZDUSSCGKSA-N
MW559.58 g/mol
LogP3.81
Rot. Bonds7

About 4-(4-cyclopropylimidazol-1-yl)-5-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-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 75593356) has the molecular formula C24H24F3N9O2S and a molecular weight of 559.58 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-5-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-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 CID75593356
Molecular FormulaC24H24F3N9O2S
Molecular Weight559.58 g/mol
Exact Mass559.17
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-5-(3-hydroxy-3-methylazetidin-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(N3CC(C)(O)C3)cn2)cs1)C(F)(F)F
InChIInChI=1S/C24H24F3N9O2S/c1-13(24(25,26)27)36-12-30-33-20(36)22-32-19(8-39-22)31-21(37)15-5-17(34-7-16(29-11-34)14-3-4-14)18(6-28-15)35-9-23(2,38)10-35/h5-8,11-14,38H,3-4,9-10H2,1-2H3,(H,31,37)/t13-/m0/s1
InChIKeyUYKUWFVECUXJLS-ZDUSSCGKSA-N
XLogP3.81
TPSA126.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 53.81
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-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-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 75593356) is 4-(4-cyclopropylimidazol-1-yl)-5-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-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(N3CC(C)(O)C3)cn2)cs1)C(F)(F)F.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-5-(3-hydroxy-3-methylazetidin-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 UYKUWFVECUXJLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H24F3N9O2S/c1-13(24(25,26)27)36-12-30-33-20(36)22-32-19(8-39-22)31-21(37)15-5-17(34-7-16(29-11-34)14-3-4-14)18(6-28-15)35-9-23(2,38)10-35/h5-8,11-14,38H,3-4,9-10H2,1-2H3,(H,31,37)/t13-/m0/s1.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-5-(3-hydroxy-3-methylazetidin-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-(3-hydroxy-3-methylazetidin-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 559.58 g/mol, XLogP of 3.81, 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-(3-hydroxy-3-methylazetidin-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 75593356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).