1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea

C21H19F7N6O — CID 170154674

IUPAC1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea
SMILESO=C(Nc1cnc(C2CCN(CC(F)(F)F)CC2)cn1)Nc1c[nH]c2ccc(C(F)(F)F)c(F)c12
InChIInChI=1S/C21H19F7N6O/c22-18-12(21(26,27)28)1-2-13-17(18)15(8-29-13)32-19(35)33-16-9-30-14(7-31-16)11-3-5-34(6-4-11)10-20(23,24)25/h1-2,7-9,11,29H,3-6,10H2,(H2,31,32,33,35)
InChIKeyKRBZQSAMUQVGAE-UHFFFAOYSA-N
MW504.41 g/mol
LogP5.50
Rot. Bonds4

About 1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea

1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea (PubChem CID 170154674) has the molecular formula C21H19F7N6O and a molecular weight of 504.41 g/mol. Its IUPAC name is 1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea
PubChem CID170154674
Molecular FormulaC21H19F7N6O
Molecular Weight504.41 g/mol
Exact Mass504.15
IUPAC Name1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea
SMILESO=C(Nc1cnc(C2CCN(CC(F)(F)F)CC2)cn1)Nc1c[nH]c2ccc(C(F)(F)F)c(F)c12
InChIInChI=1S/C21H19F7N6O/c22-18-12(21(26,27)28)1-2-13-17(18)15(8-29-13)32-19(35)33-16-9-30-14(7-31-16)11-3-5-34(6-4-11)10-20(23,24)25/h1-2,7-9,11,29H,3-6,10H2,(H2,31,32,33,35)
InChIKeyKRBZQSAMUQVGAE-UHFFFAOYSA-N
XLogP5.50
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea?
The IUPAC name of 1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea (CID 170154674) is 1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea.
What is the SMILES notation for 1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea?
The canonical SMILES for 1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea is O=C(Nc1cnc(C2CCN(CC(F)(F)F)CC2)cn1)Nc1c[nH]c2ccc(C(F)(F)F)c(F)c12.
What is the InChIKey of 1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea?
The InChIKey is KRBZQSAMUQVGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F7N6O/c22-18-12(21(26,27)28)1-2-13-17(18)15(8-29-13)32-19(35)33-16-9-30-14(7-31-16)11-3-5-34(6-4-11)10-20(23,24)25/h1-2,7-9,11,29H,3-6,10H2,(H2,31,32,33,35).
What are the key properties of 1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea?
1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea has a molecular weight of 504.41 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea is sourced from PubChem (CID 170154674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).