N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

C28H26F3N5O3 — CID 25117665

About N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 25117665) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• PubChem CID: 25117665
• Molecular Formula: C28H26F3N5O3
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccnc2[nH]ccc12
• InChI: InChI=1S/C28H26F3N5O3/c1-17-2-3-18(14-24(17)35-27(38)22-7-9-33-25-21(22)6-8-32-25)26(37)34-20-5-4-19(23(15-20)28(29,30)31)16-36-10-12-39-13-11-36/h2-9,14-15H,10-13,16H2,1H3,(H,32,33)(H,34,37)(H,35,38)
• InChIKey: NUUYPRDGKTTZDK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The IUPAC name of N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (CID 25117665) is N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The canonical SMILES for N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccnc2[nH]ccc12.

What is the InChIKey of N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The InChIKey is NUUYPRDGKTTZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-17-2-3-18(14-24(17)35-27(38)22-7-9-33-25-21(22)6-8-32-25)26(37)34-20-5-4-19(23(15-20)28(29,30)31)16-36-10-12-39-13-11-36/h2-9,14-15H,10-13,16H2,1H3,(H,32,33)(H,34,37)(H,35,38).

What are the key properties of N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 25117665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).