1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C25H28F3N7O — CID 86766758

IUPAC1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C/C(/C=N/C1CCCN(C)C1)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C25H28F3N7O/c1-34-8-3-6-21(15-34)30-13-19(12-29)17-7-9-35-22(14-31-23(35)11-17)18-4-2-5-20(10-18)33-24(36)32-16-25(26,27)28/h2,4-5,7,9-14,19,21,29H,3,6,8,15-16H2,1H3,(H2,32,33,36)/b29-12+,30-13+
InChIKeyDGIVCIPUNPRUQJ-GTBNVNCYSA-N
MW499.54 g/mol
LogP4.58
Rot. Bonds7

About 1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86766758) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID86766758
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC Name1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C/C(/C=N/C1CCCN(C)C1)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C25H28F3N7O/c1-34-8-3-6-21(15-34)30-13-19(12-29)17-7-9-35-22(14-31-23(35)11-17)18-4-2-5-20(10-18)33-24(36)32-16-25(26,27)28/h2,4-5,7,9-14,19,21,29H,3,6,8,15-16H2,1H3,(H2,32,33,36)/b29-12+,30-13+
InChIKeyDGIVCIPUNPRUQJ-GTBNVNCYSA-N
XLogP4.58
TPSA97.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Related Compounds

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4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 86766758) is 1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is [H]/N=C/C(/C=N/C1CCCN(C)C1)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of 1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DGIVCIPUNPRUQJ-GTBNVNCYSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-34-8-3-6-21(15-34)30-13-19(12-29)17-7-9-35-22(14-31-23(35)11-17)18-4-2-5-20(10-18)33-24(36)32-16-25(26,27)28/h2,4-5,7,9-14,19,21,29H,3,6,8,15-16H2,1H3,(H2,32,33,36)/b29-12+,30-13+.
What are the key properties of 1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 499.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-imino-3-(1-methylpiperidin-3-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86766758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).