2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol

C23H19ClF3N5O — CID 126531272

About 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126531272) has the molecular formula C23H19ClF3N5O and a molecular weight of 473.89 g/mol. Its IUPAC name is 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol
• PubChem CID: 126531272
• Molecular Formula: C23H19ClF3N5O
• Molecular Weight: 473.89 g/mol
• Exact Mass: 473.12
• IUPAC Name: 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol
• SMILES: CC(C)(O)c1ncc(-c2nc3c(NC(c4ccccc4)C(F)F)c(Cl)cnc3cc2F)cn1
• InChI: InChI=1S/C23H19ClF3N5O/c1-23(2,33)22-29-9-13(10-30-22)17-15(25)8-16-20(31-17)19(14(24)11-28-16)32-18(21(26)27)12-6-4-3-5-7-12/h3-11,18,21,33H,1-2H3,(H,28,32)
• InChIKey: MTZURVJKPRDKKI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 83.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.89
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol (CID 126531272) is 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2nc3c(NC(c4ccccc4)C(F)F)c(Cl)cnc3cc2F)cn1.

What is the InChIKey of 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol?

The InChIKey is MTZURVJKPRDKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O/c1-23(2,33)22-29-9-13(10-30-22)17-15(25)8-16-20(31-17)19(14(24)11-28-16)32-18(21(26)27)12-6-4-3-5-7-12/h3-11,18,21,33H,1-2H3,(H,28,32).

What are the key properties of 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol?

2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 473.89 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[7-chloro-8-[(2,2-difluoro-1-phenylethyl)amino]-3-fluoro-1,5-naphthyridin-2-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126531272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).