(Z)-1-[(3R)-3-[[7-(8-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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

C41H37F4N7O2 — CID 177060965

About (Z)-1-[(3R)-3-[[7-(8-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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 177060965) has the molecular formula C41H37F4N7O2 and a molecular weight of 735.79 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-[[7-(8-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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: 177060965
• Molecular Formula: C41H37F4N7O2
• Molecular Weight: 735.79 g/mol
• Exact Mass: 735.29
• IUPAC Name: (Z)-1-[(3R)-3-[[7-(8-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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: C#Cc1c(F)c(C)cc2cccc(-c3ncc4c(N(C)[C@@H]5CCN(C(=O)/C(F)=C/c6ccccn6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C41H37F4N7O2/c1-4-29-33-25(17-24(2)34(29)44)9-7-11-30(33)36-35(45)37-31(20-47-36)38(49-40(48-37)54-23-41-13-8-15-52(41)21-26(42)19-41)50(3)28-12-16-51(22-28)39(53)32(43)18-27-10-5-6-14-46-27/h1,5-7,9-11,14,17-18,20,26,28H,8,12-13,15-16,19,21-23H2,2-3H3/b32-18-/t26-,28-,41+/m1/s1
• InChIKey: UNFRNHQGMJEPSI-BMBUCWQLSA-N
• XLogP: 6.81
• TPSA: 87.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.79
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-[[7-(8-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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 177060965) is (Z)-1-[(3R)-3-[[7-(8-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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 C#Cc1c(F)c(C)cc2cccc(-c3ncc4c(N(C)[C@@H]5CCN(C(=O)/C(F)=C/c6ccccn6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (Z)-1-[(3R)-3-[[7-(8-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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 UNFRNHQGMJEPSI-BMBUCWQLSA-N. The full InChI is InChI=1S/C41H37F4N7O2/c1-4-29-33-25(17-24(2)34(29)44)9-7-11-30(33)36-35(45)37-31(20-47-36)38(49-40(48-37)54-23-41-13-8-15-52(41)21-26(42)19-41)50(3)28-12-16-51(22-28)39(53)32(43)18-27-10-5-6-14-46-27/h1,5-7,9-11,14,17-18,20,26,28H,8,12-13,15-16,19,21-23H2,2-3H3/b32-18-/t26-,28-,41+/m1/s1.

What are the key properties of (Z)-1-[(3R)-3-[[7-(8-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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 735.79 g/mol, XLogP of 6.81, 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-ethynyl-7-fluoro-6-methylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-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 177060965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).