methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C24H26ClF3N6O4 — CID 139339778

About methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 139339778) has the molecular formula C24H26ClF3N6O4 and a molecular weight of 554.96 g/mol. Its IUPAC name is methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 139339778
• Molecular Formula: C24H26ClF3N6O4
• Molecular Weight: 554.96 g/mol
• Exact Mass: 554.17
• IUPAC Name: methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C(F)(F)F)c2ccc(Cl)nc21
• InChI: InChI=1S/C24H26ClF3N6O4/c1-23(2,3)38-21(35)33-9-5-6-13(11-33)30-20-29-10-16(24(26,27)28)18(32-20)15-12-34(22(36)37-4)19-14(15)7-8-17(25)31-19/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,29,30,32)/t13-/m0/s1
• InChIKey: QAMKMYXTMKKBSV-ZDUSSCGKSA-N
• XLogP: 5.59
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.96
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 139339778) is methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is COC(=O)n1cc(-c2nc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncc2C(F)(F)F)c2ccc(Cl)nc21.

What is the InChIKey of methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is QAMKMYXTMKKBSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H26ClF3N6O4/c1-23(2,3)38-21(35)33-9-5-6-13(11-33)30-20-29-10-16(24(26,27)28)18(32-20)15-12-34(22(36)37-4)19-14(15)7-8-17(25)31-19/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,29,30,32)/t13-/m0/s1.

What are the key properties of methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 554.96 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 139339778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).