5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide

C24H22F3N5O4 — CID 46898751

About 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide

5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide (PubChem CID 46898751) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
• PubChem CID: 46898751
• Molecular Formula: C24H22F3N5O4
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.16
• IUPAC Name: 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
• SMILES: COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncc(N)c4)CC3)nc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H22F3N5O4/c1-35-17-4-5-20(19(9-17)24(25,26)27)36-18-3-2-16(30-13-18)12-31-22(34)23(6-7-23)32-21(33)14-8-15(28)11-29-10-14/h2-5,8-11,13H,6-7,12,28H2,1H3,(H,31,34)(H,32,33)
• InChIKey: NJPMDGHAVLVOFG-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 128.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide?

The IUPAC name of 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide (CID 46898751) is 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide?

The canonical SMILES for 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide is COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncc(N)c4)CC3)nc2)c(C(F)(F)F)c1.

What is the InChIKey of 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide?

The InChIKey is NJPMDGHAVLVOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c1-35-17-4-5-20(19(9-17)24(25,26)27)36-18-3-2-16(30-13-18)12-31-22(34)23(6-7-23)32-21(33)14-8-15(28)11-29-10-14/h2-5,8-11,13H,6-7,12,28H2,1H3,(H,31,34)(H,32,33).

What are the key properties of 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide?

5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 46898751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).