(Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one

C38H35ClF3N7O2 — CID 177060977

About (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one

(Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 177060977) has the molecular formula C38H35ClF3N7O2 and a molecular weight of 714.19 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• PubChem CID: 177060977
• Molecular Formula: C38H35ClF3N7O2
• Molecular Weight: 714.19 g/mol
• Exact Mass: 713.25
• IUPAC Name: (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• SMILES: CN(c1nc(OCC23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12)[C@@H]1CCN(C(=O)/C(F)=C/c2ccccn2)C1
• InChI: InChI=1S/C38H35ClF3N7O2/c1-47(26-12-16-48(21-26)36(50)30(41)17-25-9-2-3-14-43-25)35-28-19-44-33(27-10-4-7-23-8-5-11-29(39)31(23)27)32(42)34(28)45-37(46-35)51-22-38-13-6-15-49(38)20-24(40)18-38/h2-5,7-11,14,17,19,24,26H,6,12-13,15-16,18,20-22H2,1H3/b30-17-/t24-,26-,38?/m1/s1
• InChIKey: HGWUJBNLMRCHMN-YIKOTEHSSA-N
• XLogP: 7.04
• TPSA: 87.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.19
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (CID 177060977) is (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is CN(c1nc(OCC23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12)[C@@H]1CCN(C(=O)/C(F)=C/c2ccccn2)C1.

What is the InChIKey of (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The InChIKey is HGWUJBNLMRCHMN-YIKOTEHSSA-N. The full InChI is InChI=1S/C38H35ClF3N7O2/c1-47(26-12-16-48(21-26)36(50)30(41)17-25-9-2-3-14-43-25)35-28-19-44-33(27-10-4-7-23-8-5-11-29(39)31(23)27)32(42)34(28)45-37(46-35)51-22-38-13-6-15-49(38)20-24(40)18-38/h2-5,7-11,14,17,19,24,26H,6,12-13,15-16,18,20-22H2,1H3/b30-17-/t24-,26-,38?/m1/s1.

What are the key properties of (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

(Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 714.19 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(3R)-3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 177060977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).