(3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H23FN4O2 — CID 120919775

About (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120919775) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
• PubChem CID: 120919775
• Molecular Formula: C18H23FN4O2
• Molecular Weight: 346.41 g/mol
• Exact Mass: 346.18
• IUPAC Name: (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
• SMILES: COc1ccc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1F
• InChI: InChI=1S/C18H23FN4O2/c1-11(12-4-5-17(25-3)16(19)6-12)22-18(24)15-9-20-8-14(15)13-7-21-23(2)10-13/h4-7,10-11,14-15,20H,8-9H2,1-3H3,(H,22,24)/t11?,14-,15+/m1/s1
• InChIKey: ADTJYPMUDSLMIF-JBAPVGOWSA-N
• XLogP: 1.75
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.41
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120919775) is (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1ccc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1F.

What is the InChIKey of (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

The InChIKey is ADTJYPMUDSLMIF-JBAPVGOWSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-11(12-4-5-17(25-3)16(19)6-12)22-18(24)15-9-20-8-14(15)13-7-21-23(2)10-13/h4-7,10-11,14-15,20H,8-9H2,1-3H3,(H,22,24)/t11?,14-,15+/m1/s1.

What are the key properties of (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?

(3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120919775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).