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

C25H24F3N5O4 — CID 70854611

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

5-amino-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide (PubChem CID 70854611) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is 5-amino-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
• PubChem CID: 70854611
• Molecular Formula: C25H24F3N5O4
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.18
• IUPAC Name: 5-amino-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
• SMILES: CC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncc(N)c4)CC3)nc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H24F3N5O4/c1-14(34)15-2-5-21(20(9-15)25(26,27)28)37-19-4-3-18(31-13-19)12-32-23(36)24(6-7-24)33-22(35)16-8-17(29)11-30-10-16/h2-5,8-11,13-14,34H,6-7,12,29H2,1H3,(H,32,36)(H,33,35)
• InChIKey: ARUFFJVDRRCHMA-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 139.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-amino-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide (CID 70854611) is 5-amino-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-amino-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide is CC(O)c1ccc(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-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide?

The InChIKey is ARUFFJVDRRCHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-14(34)15-2-5-21(20(9-15)25(26,27)28)37-19-4-3-18(31-13-19)12-32-23(36)24(6-7-24)33-22(35)16-8-17(29)11-30-10-16/h2-5,8-11,13-14,34H,6-7,12,29H2,1H3,(H,32,36)(H,33,35).

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

5-amino-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide has a molecular weight of 515.49 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 70854611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).