(8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

C26H28F2N4O4 — CID 166484179

About (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

(8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (PubChem CID 166484179) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
• PubChem CID: 166484179
• Molecular Formula: C26H28F2N4O4
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.21
• IUPAC Name: (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
• SMILES: C[C@@H]1c2nc(Nc3cc4c(C(C)(O)C5CC5)cnc(OCC(F)F)c4cn3)ccc2C(=O)OC1(C)C
• InChI: InChI=1S/C26H28F2N4O4/c1-13-22-15(24(33)36-25(13,2)3)7-8-20(32-22)31-21-9-16-17(10-29-21)23(35-12-19(27)28)30-11-18(16)26(4,34)14-5-6-14/h7-11,13-14,19,34H,5-6,12H2,1-4H3,(H,29,31,32)/t13-,26?/m1/s1
• InChIKey: VTJRDGRQXKNMTN-OLADXZERSA-N
• XLogP: 5.08
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The IUPAC name of (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (CID 166484179) is (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one.

What is the SMILES notation for (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The canonical SMILES for (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is C[C@@H]1c2nc(Nc3cc4c(C(C)(O)C5CC5)cnc(OCC(F)F)c4cn3)ccc2C(=O)OC1(C)C.

What is the InChIKey of (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The InChIKey is VTJRDGRQXKNMTN-OLADXZERSA-N. The full InChI is InChI=1S/C26H28F2N4O4/c1-13-22-15(24(33)36-25(13,2)3)7-8-20(32-22)31-21-9-16-17(10-29-21)23(35-12-19(27)28)30-11-18(16)26(4,34)14-5-6-14/h7-11,13-14,19,34H,5-6,12H2,1-4H3,(H,29,31,32)/t13-,26?/m1/s1.

What are the key properties of (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

(8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one has a molecular weight of 498.53 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-2-[[5-(1-cyclopropyl-1-hydroxyethyl)-8-(2,2-difluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 166484179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).