bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C87H96F12N18O9 — CID 167582123

About bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167582123) has the molecular formula C87H96F12N18O9 and a molecular weight of 1765.82 g/mol. Its IUPAC name is bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167582123
• Molecular Formula: C87H96F12N18O9
• Molecular Weight: 1765.82 g/mol
• Exact Mass: 1764.74
• IUPAC Name: bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2CO[C@@H](c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/3C29H32F4N6O3/c3*1-18(30)27(40)39-12-11-38(15-20(39)14-34-2)26-22-17-41-25(21-8-4-5-9-23(21)29(31,32)33)13-24(22)35-28(36-26)42-16-19-7-6-10-37(19)3/h3*4-5,8-9,19-20,25H,1,6-7,10-17H2,3H3/t2*19-,20+,25?;19-,20+,25-/m111/s1
• InChIKey: HHTNUBNFWAEIQQ-MCRCSWNDSA-N
• XLogP: 12.61
• TPSA: 226.17 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1765.82
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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 bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167582123) is bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2CO[C@@H](c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is HHTNUBNFWAEIQQ-MCRCSWNDSA-N. The full InChI is InChI=1S/3C29H32F4N6O3/c3*1-18(30)27(40)39-12-11-38(15-20(39)14-34-2)26-22-17-41-25(21-8-4-5-9-23(21)29(31,32)33)13-24(22)35-28(36-26)42-16-19-7-6-10-37(19)3/h3*4-5,8-9,19-20,25H,1,6-7,10-17H2,3H3/t2*19-,20+,25?;19-,20+,25-/m111/s1.

What are the key properties of bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1765.82 g/mol, XLogP of 12.61, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167582123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).