3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide

C24H27F3N8O3 — CID 135361945

About 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide

3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 135361945) has the molecular formula C24H27F3N8O3 and a molecular weight of 532.53 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 135361945
• Molecular Formula: C24H27F3N8O3
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.22
• IUPAC Name: 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: C[C@@H]1[C@H](NC(=O)c2ccc([C@@H](O)C(F)(F)F)cc2)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1
• InChI: InChI=1S/C24H27F3N8O3/c1-13-17(32-23(38)15-7-5-14(6-8-15)20(36)24(25,26)27)4-3-9-35(13)18-11-29-19(21(28)37)22(33-18)31-16-10-30-34(2)12-16/h5-8,10-13,17,20,36H,3-4,9H2,1-2H3,(H2,28,37)(H,31,33)(H,32,38)/t13-,17-,20-/m1/s1
• InChIKey: RODZUGTUJWDYKP-YXKFXFPPSA-N
• XLogP: 2.44
• TPSA: 151.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide (CID 135361945) is 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide is C[C@@H]1[C@H](NC(=O)c2ccc([C@@H](O)C(F)(F)F)cc2)CCCN1c1cnc(C(N)=O)c(Nc2cnn(C)c2)n1.

What is the InChIKey of 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is RODZUGTUJWDYKP-YXKFXFPPSA-N. The full InChI is InChI=1S/C24H27F3N8O3/c1-13-17(32-23(38)15-7-5-14(6-8-15)20(36)24(25,26)27)4-3-9-35(13)18-11-29-19(21(28)37)22(33-18)31-16-10-30-34(2)12-16/h5-8,10-13,17,20,36H,3-4,9H2,1-2H3,(H2,28,37)(H,31,33)(H,32,38)/t13-,17-,20-/m1/s1.

What are the key properties of 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide?

3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 532.53 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-methylpyrazol-4-yl)amino]-5-[(2R,3R)-2-methyl-3-[[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoyl]amino]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 135361945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).