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

About 6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide

6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide (PubChem CID 89035809) has the molecular formula C25H22ClF3N4O4 and a molecular weight of 534.92 g/mol. Its IUPAC name is 6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name	6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide
PubChem CID	89035809
Molecular Formula	C25H22ClF3N4O4
Molecular Weight	534.92 g/mol
Exact Mass	534.13
IUPAC Name	6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide
SMILES	CC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cccc(Cl)n4)CC3)nc2)c(C(F)(F)F)c1
InChI	InChI=1S/C25H22ClF3N4O4/c1-14(34)15-5-8-20(18(11-15)25(27,28)29)37-17-7-6-16(30-13-17)12-31-23(36)24(9-10-24)33-22(35)19-3-2-4-21(26)32-19/h2-8,11,13-14,34H,9-10,12H2,1H3,(H,31,36)(H,33,35)
InChIKey	LKBDSGVVIIUYJW-UHFFFAOYSA-N
XLogP	4.57
TPSA	113.44 Å²
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

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide?

The IUPAC name of 6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide (CID 89035809) is 6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide is CC(O)c1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cccc(Cl)n4)CC3)nc2)c(C(F)(F)F)c1.

What is the InChIKey of 6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide?

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

What are the key properties of 6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide?

6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-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 6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 89035809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).