N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide

C22H17FN8O2 — CID 88594337

About N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide (PubChem CID 88594337) has the molecular formula C22H17FN8O2 and a molecular weight of 444.43 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide
• PubChem CID: 88594337
• Molecular Formula: C22H17FN8O2
• Molecular Weight: 444.43 g/mol
• Exact Mass: 444.15
• IUPAC Name: N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide
• SMILES: [C-]#[N+]C1(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2N)CC1
• InChI: InChI=1S/C22H17FN8O2/c1-25-22(7-8-22)21(32)27-17-11-26-20(28-19(17)24)16-10-18(15-6-9-33-30-15)31(29-16)12-13-4-2-3-5-14(13)23/h2-6,9-11H,7-8,12H2,(H,27,32)(H2,24,26,28)
• InChIKey: BHWXBXNZMVBAHK-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.43
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide?

The IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide (CID 88594337) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide?

The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide is [C-]#[N+]C1(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2N)CC1.

What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide?

The InChIKey is BHWXBXNZMVBAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8O2/c1-25-22(7-8-22)21(32)27-17-11-26-20(28-19(17)24)16-10-18(15-6-9-33-30-15)31(29-16)12-13-4-2-3-5-14(13)23/h2-6,9-11H,7-8,12H2,(H,27,32)(H2,24,26,28).

What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide?

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide has a molecular weight of 444.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-isocyanocyclopropane-1-carboxamide is sourced from PubChem (CID 88594337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).