1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea

C24H25F4N7O — CID 86343355

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2c1CCC2
InChIInChI=1S/C24H25F4N7O/c1-34-20(7-10-29-34)21-16-3-2-4-17(16)22(33-32-21)35-11-8-15(9-12-35)30-23(36)31-19-6-5-14(25)13-18(19)24(26,27)28/h5-7,10,13,15H,2-4,8-9,11-12H2,1H3,(H2,30,31,36)
InChIKeySINMNVGSNSWQIO-UHFFFAOYSA-N
MW503.50 g/mol
LogP4.31
Rot. Bonds4

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea

1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea (PubChem CID 86343355) has the molecular formula C24H25F4N7O and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea
PubChem CID86343355
Molecular FormulaC24H25F4N7O
Molecular Weight503.50 g/mol
Exact Mass503.21
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2c1CCC2
InChIInChI=1S/C24H25F4N7O/c1-34-20(7-10-29-34)21-16-3-2-4-17(16)22(33-32-21)35-11-8-15(9-12-35)30-23(36)31-19-6-5-14(25)13-18(19)24(26,27)28/h5-7,10,13,15H,2-4,8-9,11-12H2,1H3,(H2,30,31,36)
InChIKeySINMNVGSNSWQIO-UHFFFAOYSA-N
XLogP4.31
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea (CID 86343355) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea is Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2c1CCC2.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea?
The InChIKey is SINMNVGSNSWQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N7O/c1-34-20(7-10-29-34)21-16-3-2-4-17(16)22(33-32-21)35-11-8-15(9-12-35)30-23(36)31-19-6-5-14(25)13-18(19)24(26,27)28/h5-7,10,13,15H,2-4,8-9,11-12H2,1H3,(H2,30,31,36).
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea has a molecular weight of 503.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-yl]urea is sourced from PubChem (CID 86343355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).