2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol

C69H73F2N19O5S2 — CID 165001622

About 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol

2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol (PubChem CID 165001622) has the molecular formula C69H73F2N19O5S2 and a molecular weight of 1350.60 g/mol. Its IUPAC name is 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol
• PubChem CID: 165001622
• Molecular Formula: C69H73F2N19O5S2
• Molecular Weight: 1350.60 g/mol
• Exact Mass: 1349.55
• IUPAC Name: 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol
• SMILES: CCc1nc2ccc(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3cnc(N4CCN(CC(=O)N5CC[C@H](O)C5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O[C@H]1CCNC1
• InChI: InChI=1S/C34H35FN10O2S.C31H29FN8O2S.C4H9NO/c1-3-27-32(41(2)34-40-31(28(16-36)48-34)22-4-7-25(35)8-5-22)45-19-23(6-9-29(45)39-27)24-17-37-33(38-18-24)43-14-12-42(13-15-43)21-30(47)44-11-10-26(46)20-44;1-3-24-30(37(2)31-36-29(25(16-33)43-31)20-4-8-23(32)9-5-20)40-18-22(7-11-27(40)35-24)21-6-10-26(34-17-21)39-14-12-38(13-15-39)19-28(41)42;6-4-1-2-5-3-4/h4-9,17-19,26,46H,3,10-15,20-21H2,1-2H3;4-11,17-18H,3,12-15,19H2,1-2H3,(H,41,42);4-6H,1-3H2/t26-;;4-/m0.0/s1
• InChIKey: IIGHKAISCHYTLH-KHSYZKSDSA-N
• XLogP: 8.38
• TPSA: 276.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.60
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol?

The IUPAC name of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol (CID 165001622) is 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol.

What is the SMILES notation for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol?

The canonical SMILES for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol is CCc1nc2ccc(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3cnc(N4CCN(CC(=O)N5CC[C@H](O)C5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O[C@H]1CCNC1.

What is the InChIKey of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol?

The InChIKey is IIGHKAISCHYTLH-KHSYZKSDSA-N. The full InChI is InChI=1S/C34H35FN10O2S.C31H29FN8O2S.C4H9NO/c1-3-27-32(41(2)34-40-31(28(16-36)48-34)22-4-7-25(35)8-5-22)45-19-23(6-9-29(45)39-27)24-17-37-33(38-18-24)43-14-12-42(13-15-43)21-30(47)44-11-10-26(46)20-44;1-3-24-30(37(2)31-36-29(25(16-33)43-31)20-4-8-23(32)9-5-20)40-18-22(7-11-27(40)35-24)21-6-10-26(34-17-21)39-14-12-38(13-15-39)19-28(41)42;6-4-1-2-5-3-4/h4-9,17-19,26,46H,3,10-15,20-21H2,1-2H3;4-11,17-18H,3,12-15,19H2,1-2H3,(H,41,42);4-6H,1-3H2/t26-;;4-/m0.0/s1.

What are the key properties of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol?

2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol has a molecular weight of 1350.60 g/mol, XLogP of 8.38, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;2-[[2-ethyl-6-[2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(3S)-pyrrolidin-3-ol is sourced from PubChem (CID 165001622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).