4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

C27H27F2N7O3 — CID 165140210

IUPAC4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)Cc2cn[nH]n2)c2cccc(-c3cnco3)c2)nc1F
InChIInChI=1S/C27H27F2N7O3/c1-15(2)20-6-7-21(32-26(20)29)25(17-5-3-4-16(8-17)23-12-30-14-39-23)33-27(38)22-9-18(28)13-36(22)24(37)10-19-11-31-35-34-19/h3-8,11-12,14-15,18,22,25H,9-10,13H2,1-2H3,(H,33,38)(H,31,34,35)
InChIKeyDMHDERRHYJBNKL-UHFFFAOYSA-N
MW535.56 g/mol
LogP3.50
Rot. Bonds8

About 4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140210) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is 4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165140210
Molecular FormulaC27H27F2N7O3
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC Name4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)Cc2cn[nH]n2)c2cccc(-c3cnco3)c2)nc1F
InChIInChI=1S/C27H27F2N7O3/c1-15(2)20-6-7-21(32-26(20)29)25(17-5-3-4-16(8-17)23-12-30-14-39-23)33-27(38)22-9-18(28)13-36(22)24(37)10-19-11-31-35-34-19/h3-8,11-12,14-15,18,22,25H,9-10,13H2,1-2H3,(H,33,38)(H,31,34,35)
InChIKeyDMHDERRHYJBNKL-UHFFFAOYSA-N
XLogP3.50
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165140210) is 4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)Cc2cn[nH]n2)c2cccc(-c3cnco3)c2)nc1F.
What is the InChIKey of 4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is DMHDERRHYJBNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O3/c1-15(2)20-6-7-21(32-26(20)29)25(17-5-3-4-16(8-17)23-12-30-14-39-23)33-27(38)22-9-18(28)13-36(22)24(37)10-19-11-31-35-34-19/h3-8,11-12,14-15,18,22,25H,9-10,13H2,1-2H3,(H,33,38)(H,31,34,35).
What are the key properties of 4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 535.56 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1,3-oxazol-5-yl)phenyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).