1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

C32H34F2N8O2 — CID 68545928

IUPAC1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(CN3CCN(Cc4cccc(NC(=O)Nc5ccc(C)nc5)c4F)CC3)c2F)cn1
InChIInChI=1S/C32H34F2N8O2/c1-21-9-11-25(17-35-21)37-31(43)39-27-7-3-5-23(29(27)33)19-41-13-15-42(16-14-41)20-24-6-4-8-28(30(24)34)40-32(44)38-26-12-10-22(2)36-18-26/h3-12,17-18H,13-16,19-20H2,1-2H3,(H2,37,39,43)(H2,38,40,44)
InChIKeyMKQWXHWRRDRDTR-UHFFFAOYSA-N
MW600.67 g/mol
LogP5.98
Rot. Bonds8

About 1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea

1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 68545928) has the molecular formula C32H34F2N8O2 and a molecular weight of 600.67 g/mol. Its IUPAC name is 1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID68545928
Molecular FormulaC32H34F2N8O2
Molecular Weight600.67 g/mol
Exact Mass600.28
IUPAC Name1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(CN3CCN(Cc4cccc(NC(=O)Nc5ccc(C)nc5)c4F)CC3)c2F)cn1
InChIInChI=1S/C32H34F2N8O2/c1-21-9-11-25(17-35-21)37-31(43)39-27-7-3-5-23(29(27)33)19-41-13-15-42(16-14-41)20-24-6-4-8-28(30(24)34)40-32(44)38-26-12-10-22(2)36-18-26/h3-12,17-18H,13-16,19-20H2,1-2H3,(H2,37,39,43)(H2,38,40,44)
InChIKeyMKQWXHWRRDRDTR-UHFFFAOYSA-N
XLogP5.98
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea (CID 68545928) is 1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2cccc(CN3CCN(Cc4cccc(NC(=O)Nc5ccc(C)nc5)c4F)CC3)c2F)cn1.
What is the InChIKey of 1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is MKQWXHWRRDRDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N8O2/c1-21-9-11-25(17-35-21)37-31(43)39-27-7-3-5-23(29(27)33)19-41-13-15-42(16-14-41)20-24-6-4-8-28(30(24)34)40-32(44)38-26-12-10-22(2)36-18-26/h3-12,17-18H,13-16,19-20H2,1-2H3,(H2,37,39,43)(H2,38,40,44).
What are the key properties of 1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 600.67 g/mol, XLogP of 5.98, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-[[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 68545928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).