1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea

C28H29ClF3N5O3 — CID 71575458

About 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 71575458) has the molecular formula C28H29ClF3N5O3 and a molecular weight of 576.02 g/mol. Its IUPAC name is 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 71575458
• Molecular Formula: C28H29ClF3N5O3
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.19
• IUPAC Name: 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1cc(-c2nc3ccc(Cl)cn3c2NC(C)C)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H29ClF3N5O3/c1-17(2)34-26-25(36-24-12-8-20(29)16-37(24)26)18-5-11-22(23(15-18)39-3)40-14-4-13-33-27(38)35-21-9-6-19(7-10-21)28(30,31)32/h5-12,15-17,34H,4,13-14H2,1-3H3,(H2,33,35,38)
• InChIKey: MDYFKHRXLNMCBC-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 88.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 71575458) is 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea is COc1cc(-c2nc3ccc(Cl)cn3c2NC(C)C)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is MDYFKHRXLNMCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3/c1-17(2)34-26-25(36-24-12-8-20(29)16-37(24)26)18-5-11-22(23(15-18)39-3)40-14-4-13-33-27(38)35-21-9-6-19(7-10-21)28(30,31)32/h5-12,15-17,34H,4,13-14H2,1-3H3,(H2,33,35,38).

What are the key properties of 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 576.02 g/mol, XLogP of 7.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[6-chloro-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71575458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).