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

C29H32F3N5O3 — CID 71575348

IUPAC1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(-c2nc3ccc(C)cn3c2NC(C)C)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32F3N5O3/c1-18(2)34-27-26(36-25-13-6-19(3)17-37(25)27)20-7-12-23(24(16-20)39-4)40-15-5-14-33-28(38)35-22-10-8-21(9-11-22)29(30,31)32/h6-13,16-18,34H,5,14-15H2,1-4H3,(H2,33,35,38)
InChIKeyIGFFMDNYUBMBLG-UHFFFAOYSA-N
MW555.60 g/mol
LogP6.75
Rot. Bonds10

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

1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 71575348) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID71575348
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(-c2nc3ccc(C)cn3c2NC(C)C)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32F3N5O3/c1-18(2)34-27-26(36-25-13-6-19(3)17-37(25)27)20-7-12-23(24(16-20)39-4)40-15-5-14-33-28(38)35-22-10-8-21(9-11-22)29(30,31)32/h6-13,16-18,34H,5,14-15H2,1-4H3,(H2,33,35,38)
InChIKeyIGFFMDNYUBMBLG-UHFFFAOYSA-N
XLogP6.75
TPSA88.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 71575348) is 1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea is COc1cc(-c2nc3ccc(C)cn3c2NC(C)C)ccc1OCCCNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is IGFFMDNYUBMBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-18(2)34-27-26(36-25-13-6-19(3)17-37(25)27)20-7-12-23(24(16-20)39-4)40-15-5-14-33-28(38)35-22-10-8-21(9-11-22)29(30,31)32/h6-13,16-18,34H,5,14-15H2,1-4H3,(H2,33,35,38).
What are the key properties of 1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 555.60 g/mol, XLogP of 6.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-methoxy-4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71575348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).