1-[3-[7-[1-imino-3-(1-methylsulfonylpiperidin-4-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C25H28F3N7O3S — CID 86766767

IUPAC1-[3-[7-[1-imino-3-(1-methylsulfonylpiperidin-4-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/C1CCN(S(C)(=O)=O)CC1)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C25H28F3N7O3S/c1-39(37,38)34-8-6-20(7-9-34)30-14-19(13-29)17-5-10-35-22(15-31-23(35)12-17)18-3-2-4-21(11-18)33-24(36)32-16-25(26,27)28/h2-5,10-15,19-20,29H,6-9,16H2,1H3,(H2,32,33,36)/b29-13+,30-14+
InChIKeyQXJOUPTWNNQCCQ-HZUVFDMRSA-N
MW563.61 g/mol
LogP3.91
Rot. Bonds8

About 1-[3-[7-[1-imino-3-(1-methylsulfonylpiperidin-4-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-methylsulfonylpiperidin-4-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86766767) has the molecular formula C25H28F3N7O3S and a molecular weight of 563.61 g/mol. Its IUPAC name is 1-[3-[7-[1-imino-3-(1-methylsulfonylpiperidin-4-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-methylsulfonylpiperidin-4-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID86766767
Molecular FormulaC25H28F3N7O3S
Molecular Weight563.61 g/mol
Exact Mass563.19
IUPAC Name1-[3-[7-[1-imino-3-(1-methylsulfonylpiperidin-4-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/C1CCN(S(C)(=O)=O)CC1)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C25H28F3N7O3S/c1-39(37,38)34-8-6-20(7-9-34)30-14-19(13-29)17-5-10-35-22(15-31-23(35)12-17)18-3-2-4-21(11-18)33-24(36)32-16-25(26,27)28/h2-5,10-15,19-20,29H,6-9,16H2,1H3,(H2,32,33,36)/b29-13+,30-14+
InChIKeyQXJOUPTWNNQCCQ-HZUVFDMRSA-N
XLogP3.91
TPSA132.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-imino-3-(1-methylsulfonylpiperidin-4-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-methylsulfonylpiperidin-4-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 86766767) is 1-[3-[7-[1-imino-3-(1-methylsulfonylpiperidin-4-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-methylsulfonylpiperidin-4-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-methylsulfonylpiperidin-4-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/C1CCN(S(C)(=O)=O)CC1)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of 1-[3-[7-[1-imino-3-(1-methylsulfonylpiperidin-4-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QXJOUPTWNNQCCQ-HZUVFDMRSA-N. The full InChI is InChI=1S/C25H28F3N7O3S/c1-39(37,38)34-8-6-20(7-9-34)30-14-19(13-29)17-5-10-35-22(15-31-23(35)12-17)18-3-2-4-21(11-18)33-24(36)32-16-25(26,27)28/h2-5,10-15,19-20,29H,6-9,16H2,1H3,(H2,32,33,36)/b29-13+,30-14+.
What are the key properties of 1-[3-[7-[1-imino-3-(1-methylsulfonylpiperidin-4-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-methylsulfonylpiperidin-4-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 563.61 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-imino-3-(1-methylsulfonylpiperidin-4-yl)iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86766767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).