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

C32H35F2N7O2 — CID 68540110

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cnc(N3CCN(C(=O)c4c(F)cccc4F)CC3)c(C)c2)cc1
InChIInChI=1S/C32H35F2N7O2/c1-20-9-11-23(12-10-20)41-27(18-26(38-41)32(3,4)5)37-31(43)36-22-17-21(2)29(35-19-22)39-13-15-40(16-14-39)30(42)28-24(33)7-6-8-25(28)34/h6-12,17-19H,13-16H2,1-5H3,(H2,36,37,43)
InChIKeyPVXWUEAJWFLVTE-UHFFFAOYSA-N
MW587.68 g/mol
LogP6.07
Rot. Bonds5

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]urea (PubChem CID 68540110) has the molecular formula C32H35F2N7O2 and a molecular weight of 587.68 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]-5-methyl-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]-5-methyl-3-pyridinyl]urea
PubChem CID68540110
Molecular FormulaC32H35F2N7O2
Molecular Weight587.68 g/mol
Exact Mass587.28
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cnc(N3CCN(C(=O)c4c(F)cccc4F)CC3)c(C)c2)cc1
InChIInChI=1S/C32H35F2N7O2/c1-20-9-11-23(12-10-20)41-27(18-26(38-41)32(3,4)5)37-31(43)36-22-17-21(2)29(35-19-22)39-13-15-40(16-14-39)30(42)28-24(33)7-6-8-25(28)34/h6-12,17-19H,13-16H2,1-5H3,(H2,36,37,43)
InChIKeyPVXWUEAJWFLVTE-UHFFFAOYSA-N
XLogP6.07
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 56.07
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]-5-methyl-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]-5-methyl-3-pyridinyl]urea (CID 68540110) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-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]-5-methyl-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]-5-methyl-3-pyridinyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cnc(N3CCN(C(=O)c4c(F)cccc4F)CC3)c(C)c2)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]-5-methyl-3-pyridinyl]urea?
The InChIKey is PVXWUEAJWFLVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O2/c1-20-9-11-23(12-10-20)41-27(18-26(38-41)32(3,4)5)37-31(43)36-22-17-21(2)29(35-19-22)39-13-15-40(16-14-39)30(42)28-24(33)7-6-8-25(28)34/h6-12,17-19H,13-16H2,1-5H3,(H2,36,37,43).
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]-5-methyl-3-pyridinyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-methyl-3-pyridinyl]urea has a molecular weight of 587.68 g/mol, XLogP of 6.07, 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]-5-methyl-3-pyridinyl]urea is sourced from PubChem (CID 68540110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).