4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C₃₁H₂₉ClF₃N₇O₃ — CID 155211336

About 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 155211336) has the molecular formula C₃₁H₂₉ClF₃N₇O₃ and a molecular weight of 640.07 g/mol. Its IUPAC name is 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 155211336
• Molecular Formula: C₃₁H₂₉ClF₃N₇O₃
• Molecular Weight: 640.07 g/mol
• Exact Mass: 639.20
• IUPAC Name: 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: N#CCC1CN(c2nc(OCC3CCCN3CCF)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CCN1C(=O)O
• InChI: InChI=1S/C31H29ClF3N7O3/c32-25-23(34)7-6-18-3-1-5-21(24(18)25)27-26(35)28-22(15-37-27)29(41-13-14-42(31(43)44)19(16-41)8-10-36)39-30(38-28)45-17-20-4-2-11-40(20)12-9-33/h1,3,5-7,15,19-20H,2,4,8-9,11-14,16-17H2,(H,43,44)
• InChIKey: XHMMGCLVZWNIEJ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 118.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.07
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The IUPAC name of 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 155211336) is 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The canonical SMILES for 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is N#CCC1CN(c2nc(OCC3CCCN3CCF)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CCN1C(=O)O.

What is the InChIKey of 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The InChIKey is XHMMGCLVZWNIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N7O3/c32-25-23(34)7-6-18-3-1-5-21(24(18)25)27-26(35)28-22(15-37-27)29(41-13-14-42(31(43)44)19(16-41)8-10-36)39-30(38-28)45-17-20-4-2-11-40(20)12-9-33/h1,3,5-7,15,19-20H,2,4,8-9,11-14,16-17H2,(H,43,44).

What are the key properties of 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 640.07 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 155211336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155211336 — identifiers, structure, computed properties (public domain)

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