4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide

C24H21ClF3N7O2 — CID 90927486

About 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide

4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 90927486) has the molecular formula C24H21ClF3N7O2 and a molecular weight of 531.93 g/mol. Its IUPAC name is 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 90927486
• Molecular Formula: C24H21ClF3N7O2
• Molecular Weight: 531.93 g/mol
• Exact Mass: 531.14
• IUPAC Name: 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide
• SMILES: O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1cn(-c2ncccn2)c2nccc(Cl)c12
• InChI: InChI=1S/C24H21ClF3N7O2/c25-17-4-7-29-21-20(17)16(14-35(21)23-30-5-1-6-31-23)22(36)33-13-18(34-8-10-37-11-9-34)15-2-3-19(32-12-15)24(26,27)28/h1-7,12,14,18H,8-11,13H2,(H,33,36)
• InChIKey: VOFAQLZESBARHR-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide (CID 90927486) is 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide is O=C(NCC(c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1cn(-c2ncccn2)c2nccc(Cl)c12.

What is the InChIKey of 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide?

The InChIKey is VOFAQLZESBARHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N7O2/c25-17-4-7-29-21-20(17)16(14-35(21)23-30-5-1-6-31-23)22(36)33-13-18(34-8-10-37-11-9-34)15-2-3-19(32-12-15)24(26,27)28/h1-7,12,14,18H,8-11,13H2,(H,33,36).

What are the key properties of 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide?

4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 531.93 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-morpholin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 90927486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).