(E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane

C30H37F5N8O3S — CID 157291259

About (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane

(E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane (PubChem CID 157291259) has the molecular formula C30H37F5N8O3S and a molecular weight of 684.74 g/mol. Its IUPAC name is (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane
• PubChem CID: 157291259
• Molecular Formula: C30H37F5N8O3S
• Molecular Weight: 684.74 g/mol
• Exact Mass: 684.26
• IUPAC Name: (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane
• SMILES: Cc1cc2[nH]ncc2c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCN(C(=O)/C=C/CO)CC3)C2)c1C(F)(F)F.S
• InChI: InChI=1S/C30H35F5N8O3.H2S/c1-18-12-22-21(14-36-39-22)26(25(18)30(33,34)35)43-6-5-20-23(15-43)37-28(46-16-19-13-29(31,32)17-40(19)2)38-27(20)42-9-7-41(8-10-42)24(45)4-3-11-44;/h3-4,12,14,19,44H,5-11,13,15-17H2,1-2H3,(H,36,39);1H2/b4-3+;/t19-;/m0./s1
• InChIKey: BAVDLYMURWEVRM-ISJQJHBHSA-N
• XLogP: 3.27
• TPSA: 113.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.74
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane?

The IUPAC name of (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane (CID 157291259) is (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane.

What is the SMILES notation for (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane?

The canonical SMILES for (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane is Cc1cc2[nH]ncc2c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCN(C(=O)/C=C/CO)CC3)C2)c1C(F)(F)F.S.

What is the InChIKey of (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane?

The InChIKey is BAVDLYMURWEVRM-ISJQJHBHSA-N. The full InChI is InChI=1S/C30H35F5N8O3.H2S/c1-18-12-22-21(14-36-39-22)26(25(18)30(33,34)35)43-6-5-20-23(15-43)37-28(46-16-19-13-29(31,32)17-40(19)2)38-27(20)42-9-7-41(8-10-42)24(45)4-3-11-44;/h3-4,12,14,19,44H,5-11,13,15-17H2,1-2H3,(H,36,39);1H2/b4-3+;/t19-;/m0./s1.

What are the key properties of (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane?

(E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane has a molecular weight of 684.74 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-hydroxybut-2-en-1-one;sulfane is sourced from PubChem (CID 157291259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).