1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea

C31H33F2N7O2 — CID 68538071

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2)cc1
InChIInChI=1S/C31H33F2N7O2/c1-20-8-11-22(12-9-20)40-27(18-25(37-40)31(2,3)4)36-30(42)35-21-10-13-26(34-19-21)38-14-16-39(17-15-38)29(41)28-23(32)6-5-7-24(28)33/h5-13,18-19H,14-17H2,1-4H3,(H2,35,36,42)
InChIKeyICZWELSNDOMHBN-UHFFFAOYSA-N
MW573.65 g/mol
LogP5.76
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 68538071) has the molecular formula C31H33F2N7O2 and a molecular weight of 573.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea
PubChem CID68538071
Molecular FormulaC31H33F2N7O2
Molecular Weight573.65 g/mol
Exact Mass573.27
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2)cc1
InChIInChI=1S/C31H33F2N7O2/c1-20-8-11-22(12-9-20)40-27(18-25(37-40)31(2,3)4)36-30(42)35-21-10-13-26(34-19-21)38-14-16-39(17-15-38)29(41)28-23(32)6-5-7-24(28)33/h5-13,18-19H,14-17H2,1-4H3,(H2,35,36,42)
InChIKeyICZWELSNDOMHBN-UHFFFAOYSA-N
XLogP5.76
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea (CID 68538071) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea?
The InChIKey is ICZWELSNDOMHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7O2/c1-20-8-11-22(12-9-20)40-27(18-25(37-40)31(2,3)4)36-30(42)35-21-10-13-26(34-19-21)38-14-16-39(17-15-38)29(41)28-23(32)6-5-7-24(28)33/h5-13,18-19H,14-17H2,1-4H3,(H2,35,36,42).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 573.65 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 68538071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).