1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C23H21F3N6O2 — CID 58080754

IUPAC1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1cncc1CCC(=O)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C23H21F3N6O2/c1-31-14-27-11-18(31)5-6-20(33)16-7-8-32-19(12-28-21(32)10-16)15-3-2-4-17(9-15)30-22(34)29-13-23(24,25)26/h2-4,7-12,14H,5-6,13H2,1H3,(H2,29,30,34)
InChIKeyDCXSOOCEXJJRLA-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.23
Rot. Bonds7

About 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 58080754) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID58080754
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCn1cncc1CCC(=O)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C23H21F3N6O2/c1-31-14-27-11-18(31)5-6-20(33)16-7-8-32-19(12-28-21(32)10-16)15-3-2-4-17(9-15)30-22(34)29-13-23(24,25)26/h2-4,7-12,14H,5-6,13H2,1H3,(H2,29,30,34)
InChIKeyDCXSOOCEXJJRLA-UHFFFAOYSA-N
XLogP4.23
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 58080754) is 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Cn1cncc1CCC(=O)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DCXSOOCEXJJRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-31-14-27-11-18(31)5-6-20(33)16-7-8-32-19(12-28-21(32)10-16)15-3-2-4-17(9-15)30-22(34)29-13-23(24,25)26/h2-4,7-12,14H,5-6,13H2,1H3,(H2,29,30,34).
What are the key properties of 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 470.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 58080754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).