1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C31H30ClF4N7O2 — CID 153428030

About 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 153428030) has the molecular formula C31H30ClF4N7O2 and a molecular weight of 644.07 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 153428030
• Molecular Formula: C31H30ClF4N7O2
• Molecular Weight: 644.07 g/mol
• Exact Mass: 643.21
• IUPAC Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C31H30ClF4N7O2/c1-18(33)29(44)43-11-10-42(14-21(43)13-37-2)28-22-8-9-41(25-5-3-4-19-6-7-23(34)27(32)26(19)25)15-24(22)39-30(40-28)45-16-20-12-31(35,36)17-38-20/h3-7,20-21,38H,1,8-17H2/t20-,21-/m0/s1
• InChIKey: KNGYMYUREWMOKE-SFTDATJTSA-N
• XLogP: 4.78
• TPSA: 78.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.07
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 153428030) is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is KNGYMYUREWMOKE-SFTDATJTSA-N. The full InChI is InChI=1S/C31H30ClF4N7O2/c1-18(33)29(44)43-11-10-42(14-21(43)13-37-2)28-22-8-9-41(25-5-3-4-19-6-7-23(34)27(32)26(19)25)15-24(22)39-30(40-28)45-16-20-12-31(35,36)17-38-20/h3-7,20-21,38H,1,8-17H2/t20-,21-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 644.07 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 153428030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).