(3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C39H44FN7O3 — CID 177150198

About (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 177150198) has the molecular formula C39H44FN7O3 and a molecular weight of 677.83 g/mol. Its IUPAC name is (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 177150198
• Molecular Formula: C39H44FN7O3
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.35
• IUPAC Name: (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: Cc1cc2[nH]ncc2c(-c2ncc3c(N4CCC[C@@](C)(O)C4)nc(OCC45CCCN4C(COCc4ccccc4)C5)nc3c2F)c1C1CC1
• InChI: InChI=1S/C39H44FN7O3/c1-24-16-30-28(19-42-45-30)32(31(24)26-10-11-26)35-33(40)34-29(18-41-35)36(46-14-6-12-38(2,48)22-46)44-37(43-34)50-23-39-13-7-15-47(39)27(17-39)21-49-20-25-8-4-3-5-9-25/h3-5,8-9,16,18-19,26-27,48H,6-7,10-15,17,20-23H2,1-2H3,(H,42,45)/t27?,38-,39?/m1/s1
• InChIKey: NVHLVVTWZBARKW-XTXLQWOVSA-N
• XLogP: 6.45
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 177150198) is (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is Cc1cc2[nH]ncc2c(-c2ncc3c(N4CCC[C@@](C)(O)C4)nc(OCC45CCCN4C(COCc4ccccc4)C5)nc3c2F)c1C1CC1.

What is the InChIKey of (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is NVHLVVTWZBARKW-XTXLQWOVSA-N. The full InChI is InChI=1S/C39H44FN7O3/c1-24-16-30-28(19-42-45-30)32(31(24)26-10-11-26)35-33(40)34-29(18-41-35)36(46-14-6-12-38(2,48)22-46)44-37(43-34)50-23-39-13-7-15-47(39)27(17-39)21-49-20-25-8-4-3-5-9-25/h3-5,8-9,16,18-19,26-27,48H,6-7,10-15,17,20-23H2,1-2H3,(H,42,45)/t27?,38-,39?/m1/s1.

What are the key properties of (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 677.83 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[7-(5-cyclopropyl-6-methyl-1H-indazol-4-yl)-8-fluoro-2-[[7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 177150198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).