1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea

C25H25F2N7O2 — CID 86343287

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(OC(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H25F2N7O2/c1-33-21(10-13-28-33)22-19-4-2-3-5-20(19)23(32-31-22)34-14-11-17(12-15-34)30-25(35)29-16-6-8-18(9-7-16)36-24(26)27/h2-10,13,17,24H,11-12,14-15H2,1H3,(H2,29,30,35)
InChIKeyPCKJQVDJIZLRFP-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea

1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea (PubChem CID 86343287) has the molecular formula C25H25F2N7O2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
PubChem CID86343287
Molecular FormulaC25H25F2N7O2
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(OC(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H25F2N7O2/c1-33-21(10-13-28-33)22-19-4-2-3-5-20(19)23(32-31-22)34-14-11-17(12-15-34)30-25(35)29-16-6-8-18(9-7-16)36-24(26)27/h2-10,13,17,24H,11-12,14-15H2,1H3,(H2,29,30,35)
InChIKeyPCKJQVDJIZLRFP-UHFFFAOYSA-N
XLogP4.42
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea (CID 86343287) is 1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea is Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(OC(F)F)cc3)CC2)c2ccccc12.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
The InChIKey is PCKJQVDJIZLRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O2/c1-33-21(10-13-28-33)22-19-4-2-3-5-20(19)23(32-31-22)34-14-11-17(12-15-34)30-25(35)29-16-6-8-18(9-7-16)36-24(26)27/h2-10,13,17,24H,11-12,14-15H2,1H3,(H2,29,30,35).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea?
1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea has a molecular weight of 493.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]urea is sourced from PubChem (CID 86343287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).