2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid

C29H39FN4O3 — CID 170053531

About 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid

2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 170053531) has the molecular formula C29H39FN4O3 and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 170053531
• Molecular Formula: C29H39FN4O3
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.30
• IUPAC Name: 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCCC(C)(F)[C@@H]2CCN(C(C(=O)O)c3cccnc3C3CC3)C2)nc2c1CCCN2
• InChI: InChI=1S/C29H39FN4O3/c1-29(30,13-4-3-7-21-17-24(37-2)22-8-5-15-32-27(22)33-21)20-12-16-34(18-20)26(28(35)36)23-9-6-14-31-25(23)19-10-11-19/h6,9,14,17,19-20,26H,3-5,7-8,10-13,15-16,18H2,1-2H3,(H,32,33)(H,35,36)/t20-,26?,29?/m1/s1
• InChIKey: VRMAWHNMZQSZMS-HTOVQITJSA-N
• XLogP: 5.31
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid (CID 170053531) is 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCC(C)(F)[C@@H]2CCN(C(C(=O)O)c3cccnc3C3CC3)C2)nc2c1CCCN2.

What is the InChIKey of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid?

The InChIKey is VRMAWHNMZQSZMS-HTOVQITJSA-N. The full InChI is InChI=1S/C29H39FN4O3/c1-29(30,13-4-3-7-21-17-24(37-2)22-8-5-15-32-27(22)33-21)20-12-16-34(18-20)26(28(35)36)23-9-6-14-31-25(23)19-10-11-19/h6,9,14,17,19-20,26H,3-5,7-8,10-13,15-16,18H2,1-2H3,(H,32,33)(H,35,36)/t20-,26?,29?/m1/s1.

What are the key properties of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid?

2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 510.65 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[2-fluoro-6-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 170053531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).