4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide

C29H29F2N5O2 — CID 165140346

About 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide

4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140346) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165140346
• Molecular Formula: C29H29F2N5O2
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.23
• IUPAC Name: 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)Cc2ccc3ncnn3c2)c2ccccc2)cc1F
• InChI: InChI=1S/C29H29F2N5O2/c1-18(2)23-10-9-21(13-24(23)31)28(20-6-4-3-5-7-20)34-29(38)25-14-22(30)16-35(25)27(37)12-19-8-11-26-32-17-33-36(26)15-19/h3-11,13,15,17-18,22,25,28H,12,14,16H2,1-2H3,(H,34,38)
• InChIKey: BZRHIRLGHCYCFZ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide (CID 165140346) is 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)Cc2ccc3ncnn3c2)c2ccccc2)cc1F.

What is the InChIKey of 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is BZRHIRLGHCYCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-18(2)23-10-9-21(13-24(23)31)28(20-6-4-3-5-7-20)34-29(38)25-14-22(30)16-35(25)27(37)12-19-8-11-26-32-17-33-36(26)15-19/h3-11,13,15,17-18,22,25,28H,12,14,16H2,1-2H3,(H,34,38).

What are the key properties of 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide?

4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).