1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C26H27F3N6O2 — CID 44547901

IUPAC1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)CCCOc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C26H27F3N6O2/c1-34(2)10-4-12-37-24-8-7-20(15-31-24)18-9-11-35-22(16-30-23(35)14-18)19-5-3-6-21(13-19)33-25(36)32-17-26(27,28)29/h3,5-9,11,13-16H,4,10,12,17H2,1-2H3,(H2,32,33,36)
InChIKeyDCPPHIRTTFNMRQ-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.08
Rot. Bonds9

About 1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44547901) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44547901
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)CCCOc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C26H27F3N6O2/c1-34(2)10-4-12-37-24-8-7-20(15-31-24)18-9-11-35-22(16-30-23(35)14-18)19-5-3-6-21(13-19)33-25(36)32-17-26(27,28)29/h3,5-9,11,13-16H,4,10,12,17H2,1-2H3,(H2,32,33,36)
InChIKeyDCPPHIRTTFNMRQ-UHFFFAOYSA-N
XLogP5.08
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
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-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44547901) is 1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CN(C)CCCOc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of 1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DCPPHIRTTFNMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-34(2)10-4-12-37-24-8-7-20(15-31-24)18-9-11-35-22(16-30-23(35)14-18)19-5-3-6-21(13-19)33-25(36)32-17-26(27,28)29/h3,5-9,11,13-16H,4,10,12,17H2,1-2H3,(H2,32,33,36).
What are the key properties of 1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 512.54 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44547901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).