2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane

C97H131F8N25O7S6 — CID 157150484

About 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane

2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane (PubChem CID 157150484) has the molecular formula C97H131F8N25O7S6 and a molecular weight of 2103.67 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane
• PubChem CID: 157150484
• Molecular Formula: C97H131F8N25O7S6
• Molecular Weight: 2103.67 g/mol
• Exact Mass: 2101.89
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)C[C@@H]1CC#N.C=C(F)C(=O)O.Cc1cc2[nH]ncc2c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCC[C@@H](CC#N)C3)C2)c1C.Cc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCC[C@@H](CC#N)C3)C2)c1C.S.S.S.S.S.S
• InChI: InChI=1S/C34H44F2N8O2.C31H36F3N9O2.C29H36F2N8O.C3H3FO2.6H2S/c1-22-15-29-27(17-38-44(29)30-8-4-5-14-45-30)31(23(22)2)42-13-10-26-28(19-42)39-33(46-20-25-16-34(35,36)21-41(25)3)40-32(26)43-12-6-7-24(18-43)9-11-37;1-18-11-25-24(13-36-39-25)27(19(18)2)41-8-6-23-26(15-41)37-30(45-16-22-12-31(33,34)17-40(22)4)38-28(23)42-9-10-43(29(44)20(3)32)21(14-42)5-7-35;1-18-11-24-23(13-33-36-24)26(19(18)2)38-10-7-22-25(15-38)34-28(40-16-21-12-29(30,31)17-37(21)3)35-27(22)39-9-4-5-20(14-39)6-8-32;1-2(4)3(5)6;;;;;;/h15,17,24-25,30H,4-10,12-14,16,18-21H2,1-3H3;11,13,21-22H,3,5-6,8-10,12,14-17H2,1-2,4H3,(H,36,39);11,13,20-21H,4-7,9-10,12,14-17H2,1-3H3,(H,33,36);1H2,(H,5,6);6*1H2/t24-,25-,30?;21-,22-;20-,21-;;;;;;;/m000......./s1
• InChIKey: ALEVPFOYIDUCLS-KZUWYYSUSA-N
• XLogP: 14.83
• TPSA: 347.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.67
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane (CID 157150484) is 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)C[C@@H]1CC#N.C=C(F)C(=O)O.Cc1cc2[nH]ncc2c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCC[C@@H](CC#N)C3)C2)c1C.Cc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCC[C@@H](CC#N)C3)C2)c1C.S.S.S.S.S.S.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane?

The InChIKey is ALEVPFOYIDUCLS-KZUWYYSUSA-N. The full InChI is InChI=1S/C34H44F2N8O2.C31H36F3N9O2.C29H36F2N8O.C3H3FO2.6H2S/c1-22-15-29-27(17-38-44(29)30-8-4-5-14-45-30)31(23(22)2)42-13-10-26-28(19-42)39-33(46-20-25-16-34(35,36)21-41(25)3)40-32(26)43-12-6-7-24(18-43)9-11-37;1-18-11-25-24(13-36-39-25)27(19(18)2)41-8-6-23-26(15-41)37-30(45-16-22-12-31(33,34)17-40(22)4)38-28(23)42-9-10-43(29(44)20(3)32)21(14-42)5-7-35;1-18-11-24-23(13-33-36-24)26(19(18)2)38-10-7-22-25(15-38)34-28(40-16-21-12-29(30,31)17-37(21)3)35-27(22)39-9-4-5-20(14-39)6-8-32;1-2(4)3(5)6;;;;;;/h15,17,24-25,30H,4-10,12-14,16,18-21H2,1-3H3;11,13,21-22H,3,5-6,8-10,12,14-17H2,1-2,4H3,(H,36,39);11,13,20-21H,4-7,9-10,12,14-17H2,1-3H3,(H,33,36);1H2,(H,5,6);6*1H2/t24-,25-,30?;21-,22-;20-,21-;;;;;;;/m000......./s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane?

2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane has a molecular weight of 2103.67 g/mol, XLogP of 14.83, 21 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-fluoroprop-2-enoic acid;sulfane is sourced from PubChem (CID 157150484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).