ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate

C29H38F2N4O2 — CID 146486036

About ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate

ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (PubChem CID 146486036) has the molecular formula C29H38F2N4O2 and a molecular weight of 512.65 g/mol. Its IUPAC name is ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate
• PubChem CID: 146486036
• Molecular Formula: C29H38F2N4O2
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate
• SMILES: CCOC(=O)C(c1cccnc1C1CC1)N1CCC(CC(F)(F)CCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H38F2N4O2/c1-2-37-28(36)26(24-8-5-15-32-25(24)21-9-10-21)35-17-13-20(19-35)18-29(30,31)14-3-7-23-12-11-22-6-4-16-33-27(22)34-23/h5,8,11-12,15,20-21,26H,2-4,6-7,9-10,13-14,16-19H2,1H3,(H,33,34)
• InChIKey: YCVDMQJIBHGPON-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The IUPAC name of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (CID 146486036) is ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The canonical SMILES for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate is CCOC(=O)C(c1cccnc1C1CC1)N1CCC(CC(F)(F)CCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The InChIKey is YCVDMQJIBHGPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N4O2/c1-2-37-28(36)26(24-8-5-15-32-25(24)21-9-10-21)35-17-13-20(19-35)18-29(30,31)14-3-7-23-12-11-22-6-4-16-33-27(22)34-23/h5,8,11-12,15,20-21,26H,2-4,6-7,9-10,13-14,16-19H2,1H3,(H,33,34).

What are the key properties of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate has a molecular weight of 512.65 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[2,2-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 146486036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).