2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C₃₅H₃₆FN₉O₂S — CID 163239524

About 2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 163239524) has the molecular formula C₃₅H₃₆FN₉O₂S and a molecular weight of 665.80 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 163239524
• Molecular Formula: C₃₅H₃₆FN₉O₂S
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.27
• IUPAC Name: 2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CCc1nc2ccc(-c3ccc(N4CCN(CC(=O)N5CC[C@H](O)C5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C35H36FN9O2S/c1-3-28-34(41(2)35-40-33(29(18-37)48-35)23-4-8-26(36)9-5-23)45-20-25(7-11-31(45)39-28)24-6-10-30(38-19-24)43-16-14-42(15-17-43)22-32(47)44-13-12-27(46)21-44/h4-11,19-20,27,46H,3,12-17,21-22H2,1-2H3/t27-/m0/s1
• InChIKey: ZIQUHNGZUNIMBD-MHZLTWQESA-N
• XLogP: 4.58
• TPSA: 117.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 163239524) is 2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

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

What is the InChIKey of 2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is ZIQUHNGZUNIMBD-MHZLTWQESA-N. The full InChI is InChI=1S/C35H36FN9O2S/c1-3-28-34(41(2)35-40-33(29(18-37)48-35)23-4-8-26(36)9-5-23)45-20-25(7-11-31(45)39-28)24-6-10-30(38-19-24)43-16-14-42(15-17-43)22-32(47)44-13-12-27(46)21-44/h4-11,19-20,27,46H,3,12-17,21-22H2,1-2H3/t27-/m0/s1.

What are the key properties of 2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 665.80 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-6-[6-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 163239524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163239524 — identifiers, structure, computed properties (public domain)

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