(E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane

C42H55Br2Cl2F3N8O5S2 — CID 158319135

About (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane

(E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane (PubChem CID 158319135) has the molecular formula C42H55Br2Cl2F3N8O5S2 and a molecular weight of 1103.79 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane
• PubChem CID: 158319135
• Molecular Formula: C42H55Br2Cl2F3N8O5S2
• Molecular Weight: 1103.79 g/mol
• Exact Mass: 1100.14
• IUPAC Name: (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane
• SMILES: O=C(Cl)/C=C/CBr.O=C(O)/C=C/CBr.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)/C=C/CN1CCCC1
• InChI: InChI=1S/C34H42ClF3N8O2.C4H4BrClO.C4H5BrO2.2H2S/c1-39-20-25-21-45(18-19-46(25)30(47)11-7-16-43-14-3-4-15-43)32-26-12-17-44(29-10-5-9-27(35)31(29)34(36,37)38)22-28(26)40-33(41-32)48-23-24-8-6-13-42(24)2;2*5-3-1-2-4(6)7;;/h5,7,9-11,24-25H,3-4,6,8,12-23H2,2H3;1-2H,3H2;1-2H,3H2,(H,6,7);2*1H2/b11-7+;2*2-1+;;/t24-,25-;;;;/m0..../s1
• InChIKey: GOPXSKKAOGBVST-LVQNIZPBSA-N
• XLogP: 7.72
• TPSA: 127.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.79
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane?

The IUPAC name of (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane (CID 158319135) is (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane.

What is the SMILES notation for (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane?

The canonical SMILES for (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane is O=C(Cl)/C=C/CBr.O=C(O)/C=C/CBr.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)/C=C/CN1CCCC1.

What is the InChIKey of (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane?

The InChIKey is GOPXSKKAOGBVST-LVQNIZPBSA-N. The full InChI is InChI=1S/C34H42ClF3N8O2.C4H4BrClO.C4H5BrO2.2H2S/c1-39-20-25-21-45(18-19-46(25)30(47)11-7-16-43-14-3-4-15-43)32-26-12-17-44(29-10-5-9-27(35)31(29)34(36,37)38)22-28(26)40-33(41-32)48-23-24-8-6-13-42(24)2;2*5-3-1-2-4(6)7;;/h5,7,9-11,24-25H,3-4,6,8,12-23H2,2H3;1-2H,3H2;1-2H,3H2,(H,6,7);2*1H2/b11-7+;2*2-1+;;/t24-,25-;;;;/m0..../s1.

What are the key properties of (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane?

(E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane has a molecular weight of 1103.79 g/mol, XLogP of 7.72, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromobut-2-enoic acid;(E)-4-bromobut-2-enoyl chloride;(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one;sulfane is sourced from PubChem (CID 158319135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).