1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one

C31H28ClF3N6O2 — CID 175982402

About 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one

1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 175982402) has the molecular formula C31H28ClF3N6O2 and a molecular weight of 609.05 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 175982402
• Molecular Formula: C31H28ClF3N6O2
• Molecular Weight: 609.05 g/mol
• Exact Mass: 608.19
• IUPAC Name: 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CC[C@H]2[C@H]1CN2c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc2nc(-c3cccc4ccc(F)c(Cl)c34)ccc12
• InChI: InChI=1S/C31H28ClF3N6O2/c1-16(33)30(42)40-11-10-24-25(40)14-41(24)29-21-7-9-23(20-5-3-4-17-6-8-22(35)27(32)26(17)20)36-28(21)37-31(38-29)43-15-19-12-18(34)13-39(19)2/h3-9,18-19,24-25H,1,10-15H2,2H3/t18-,19+,24+,25-/m1/s1
• InChIKey: WDDYQEWJGOKITC-QIMADWELSA-N
• XLogP: 5.33
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.05
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one (CID 175982402) is 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC[C@H]2[C@H]1CN2c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc2nc(-c3cccc4ccc(F)c(Cl)c34)ccc12.

What is the InChIKey of 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is WDDYQEWJGOKITC-QIMADWELSA-N. The full InChI is InChI=1S/C31H28ClF3N6O2/c1-16(33)30(42)40-11-10-24-25(40)14-41(24)29-21-7-9-23(20-5-3-4-17-6-8-22(35)27(32)26(17)20)36-28(21)37-31(38-29)43-15-19-12-18(34)13-39(19)2/h3-9,18-19,24-25H,1,10-15H2,2H3/t18-,19+,24+,25-/m1/s1.

What are the key properties of 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one?

1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 609.05 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 175982402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).