1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine

C23H25F2N7O — CID 118962902

IUPAC1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine
SMILESCC(C)C(C)(N)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C23H25F2N7O/c1-14(2)23(3,26)13-28-21-17(25)11-27-22(29-21)19-10-20(18-8-9-33-31-18)32(30-19)12-15-6-4-5-7-16(15)24/h4-11,14H,12-13,26H2,1-3H3,(H,27,28,29)
InChIKeyKCOXWCKALIWHPY-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.11
Rot. Bonds8

About 1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine

1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine (PubChem CID 118962902) has the molecular formula C23H25F2N7O and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine
PubChem CID118962902
Molecular FormulaC23H25F2N7O
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine
SMILESCC(C)C(C)(N)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C23H25F2N7O/c1-14(2)23(3,26)13-28-21-17(25)11-27-22(29-21)19-10-20(18-8-9-33-31-18)32(30-19)12-15-6-4-5-7-16(15)24/h4-11,14H,12-13,26H2,1-3H3,(H,27,28,29)
InChIKeyKCOXWCKALIWHPY-UHFFFAOYSA-N
XLogP4.11
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine 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-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine?
The IUPAC name of 1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine (CID 118962902) is 1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine?
The canonical SMILES for 1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine is CC(C)C(C)(N)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine?
The InChIKey is KCOXWCKALIWHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O/c1-14(2)23(3,26)13-28-21-17(25)11-27-22(29-21)19-10-20(18-8-9-33-31-18)32(30-19)12-15-6-4-5-7-16(15)24/h4-11,14H,12-13,26H2,1-3H3,(H,27,28,29).
What are the key properties of 1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine?
1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine has a molecular weight of 453.50 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dimethylbutane-1,2-diamine is sourced from PubChem (CID 118962902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).