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

C31H33F3N6O2 — CID 167139157

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

2-fluoro-1-[(1R,5R)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (PubChem CID 167139157) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-fluoro-1-[(1R,5R)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(1R,5R)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 167139157
• Molecular Formula: C31H33F3N6O2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.26
• IUPAC Name: 2-fluoro-1-[(1R,5R)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3ccc(F)c4c3CCCC4)ncc12
• InChI: InChI=1S/C31H33F3N6O2/c1-17(32)30(41)39-13-11-24-25(39)15-40(24)29-22-14-35-27(21-9-10-23(33)20-8-4-3-7-19(20)21)26(34)28(22)36-31(37-29)42-16-18-6-5-12-38(18)2/h9-10,14,18,24-25H,1,3-8,11-13,15-16H2,2H3/t18-,24+,25+/m0/s1
• InChIKey: WCZDNGSECKUJEV-PISWEHOVSA-N
• XLogP: 4.59
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	4.59
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 2-fluoro-1-[(1R,5R)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[(1R,5R)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one (CID 167139157) is 2-fluoro-1-[(1R,5R)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one.

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

The canonical SMILES for 2-fluoro-1-[(1R,5R)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is C=C(F)C(=O)N1CC[C@@H]2[C@H]1CN2c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3ccc(F)c4c3CCCC4)ncc12.

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

The InChIKey is WCZDNGSECKUJEV-PISWEHOVSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-17(32)30(41)39-13-11-24-25(39)15-40(24)29-22-14-35-27(21-9-10-23(33)20-8-4-3-7-19(20)21)26(34)28(22)36-31(37-29)42-16-18-6-5-12-38(18)2/h9-10,14,18,24-25H,1,3-8,11-13,15-16H2,2H3/t18-,24+,25+/m0/s1.

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

2-fluoro-1-[(1R,5R)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one has a molecular weight of 578.64 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(1R,5R)-6-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167139157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).