3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide

C20H17F2N7O2 — CID 90445909

IUPAC3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide
SMILESNC(=O)CCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C20H17F2N7O2/c21-13-4-2-1-3-12(13)11-29-17(15-6-8-31-28-15)9-16(27-29)20-25-10-14(22)19(26-20)24-7-5-18(23)30/h1-4,6,8-10H,5,7,11H2,(H2,23,30)(H,24,25,26)
InChIKeyAIEMMHJUXDDKIU-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.61
Rot. Bonds8

About 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide

3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide (PubChem CID 90445909) has the molecular formula C20H17F2N7O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide
PubChem CID90445909
Molecular FormulaC20H17F2N7O2
Molecular Weight425.40 g/mol
Exact Mass425.14
IUPAC Name3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide
SMILESNC(=O)CCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C20H17F2N7O2/c21-13-4-2-1-3-12(13)11-29-17(15-6-8-31-28-15)9-16(27-29)20-25-10-14(22)19(26-20)24-7-5-18(23)30/h1-4,6,8-10H,5,7,11H2,(H2,23,30)(H,24,25,26)
InChIKeyAIEMMHJUXDDKIU-UHFFFAOYSA-N
XLogP2.61
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide?
The IUPAC name of 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide (CID 90445909) is 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide is NC(=O)CCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide?
The InChIKey is AIEMMHJUXDDKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O2/c21-13-4-2-1-3-12(13)11-29-17(15-6-8-31-28-15)9-16(27-29)20-25-10-14(22)19(26-20)24-7-5-18(23)30/h1-4,6,8-10H,5,7,11H2,(H2,23,30)(H,24,25,26).
What are the key properties of 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide?
3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide has a molecular weight of 425.40 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 90445909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).