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

C25H22ClF3N4O4 — CID 70854608

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

5-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide (PubChem CID 70854608) has the molecular formula C25H22ClF3N4O4 and a molecular weight of 534.92 g/mol. Its IUPAC name is 5-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
• PubChem CID: 70854608
• Molecular Formula: C25H22ClF3N4O4
• Molecular Weight: 534.92 g/mol
• Exact Mass: 534.13
• IUPAC Name: 5-chloro-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(Cl)c4)CC3)nc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H22ClF3N4O4/c1-14(34)15-2-5-21(20(9-15)25(27,28)29)37-19-4-3-18(31-13-19)12-32-23(36)24(6-7-24)33-22(35)16-8-17(26)11-30-10-16/h2-5,8-11,13-14,34H,6-7,12H2,1H3,(H,32,36)(H,33,35)
• InChIKey: MPRMOMXZKWWHCH-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.92
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide (CID 70854608) is 5-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-chloro-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(Cl)c4)CC3)nc2)c(C(F)(F)F)c1.

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

The InChIKey is MPRMOMXZKWWHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O4/c1-14(34)15-2-5-21(20(9-15)25(27,28)29)37-19-4-3-18(31-13-19)12-32-23(36)24(6-7-24)33-22(35)16-8-17(26)11-30-10-16/h2-5,8-11,13-14,34H,6-7,12H2,1H3,(H,32,36)(H,33,35).

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

5-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide has a molecular weight of 534.92 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide is sourced from PubChem (CID 70854608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).