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

C32H34F3N7O2 — CID 68623134

IUPAC1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)CF)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2C)cc1
InChIInChI=1S/C32H34F3N7O2/c1-20-8-10-22(11-9-20)42-28(18-26(39-42)32(3,4)19-33)38-31(44)37-25-12-13-27(36-21(25)2)40-14-16-41(17-15-40)30(43)29-23(34)6-5-7-24(29)35/h5-13,18H,14-17,19H2,1-4H3,(H2,37,38,44)
InChIKeySRXKUHRSKFXCSI-UHFFFAOYSA-N
MW605.67 g/mol
LogP6.02
Rot. Bonds7

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

1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 68623134) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID68623134
Molecular FormulaC32H34F3N7O2
Molecular Weight605.67 g/mol
Exact Mass605.27
IUPAC Name1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)CF)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2C)cc1
InChIInChI=1S/C32H34F3N7O2/c1-20-8-10-22(11-9-20)42-28(18-26(39-42)32(3,4)19-33)38-31(44)37-25-12-13-27(36-21(25)2)40-14-16-41(17-15-40)30(43)29-23(34)6-5-7-24(29)35/h5-13,18H,14-17,19H2,1-4H3,(H2,37,38,44)
InChIKeySRXKUHRSKFXCSI-UHFFFAOYSA-N
XLogP6.02
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 68623134) is 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)CF)cc2NC(=O)Nc2ccc(N3CCN(C(=O)c4c(F)cccc4F)CC3)nc2C)cc1.
What is the InChIKey of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is SRXKUHRSKFXCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-20-8-10-22(11-9-20)42-28(18-26(39-42)32(3,4)19-33)38-31(44)37-25-12-13-27(36-21(25)2)40-14-16-41(17-15-40)30(43)29-23(34)6-5-7-24(29)35/h5-13,18H,14-17,19H2,1-4H3,(H2,37,38,44).
What are the key properties of 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?
1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 605.67 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-pyridinyl]-3-[3-(1-fluoro-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 68623134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).