1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid

C21H21F2N5O2 — CID 90446031

IUPAC1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ncc(F)c(N(C)CC3(C(=O)O)CC3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C21H21F2N5O2/c1-13-9-17(26-28(13)11-14-5-3-4-6-15(14)22)18-24-10-16(23)19(25-18)27(2)12-21(7-8-21)20(29)30/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,29,30)
InChIKeyMVXHYFMRMHKVLZ-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.28
Rot. Bonds7

About 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid

1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 90446031) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID90446031
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ncc(F)c(N(C)CC3(C(=O)O)CC3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C21H21F2N5O2/c1-13-9-17(26-28(13)11-14-5-3-4-6-15(14)22)18-24-10-16(23)19(25-18)27(2)12-21(7-8-21)20(29)30/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,29,30)
InChIKeyMVXHYFMRMHKVLZ-UHFFFAOYSA-N
XLogP3.28
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid 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-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid (CID 90446031) is 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid is Cc1cc(-c2ncc(F)c(N(C)CC3(C(=O)O)CC3)n2)nn1Cc1ccccc1F.
What is the InChIKey of 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MVXHYFMRMHKVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-13-9-17(26-28(13)11-14-5-3-4-6-15(14)22)18-24-10-16(23)19(25-18)27(2)12-21(7-8-21)20(29)30/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,29,30).
What are the key properties of 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90446031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).