bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid

C71H74F2N18O6S2 — CID 165032323

About bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid

bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid (PubChem CID 165032323) has the molecular formula C71H74F2N18O6S2 and a molecular weight of 1377.62 g/mol. Its IUPAC name is bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid.

Molecular Properties

• Compound Name: bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid
• PubChem CID: 165032323
• Molecular Formula: C71H74F2N18O6S2
• Molecular Weight: 1377.62 g/mol
• Exact Mass: 1376.54
• IUPAC Name: bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid
• SMILES: CCc1nc2ccc(-c3cnc(N4CCC(CC(=O)[C@@H]5C[C@@H](O)CN5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3cnc(N4CCC(CC(=O)[C@@H]5C[C@@H](O)CN5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=CO
• InChI: InChI=1S/2C35H36FN9O2S.CH2O2/c2*1-3-27-33(43(2)35-42-32(30(16-37)48-35)22-4-7-25(36)8-5-22)45-20-23(6-9-31(45)41-27)24-17-39-34(40-18-24)44-12-10-21(11-13-44)14-29(47)28-15-26(46)19-38-28;2-1-3/h2*4-9,17-18,20-21,26,28,38,46H,3,10-15,19H2,1-2H3;1H,(H,2,3)/t2*26-,28+;/m11./s1
• InChIKey: MVVDGDVJRZGHJP-UQCZWIORSA-N
• XLogP: 10.01
• TPSA: 308.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.62
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid?

The IUPAC name of bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid (CID 165032323) is bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid.

What is the SMILES notation for bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid?

The canonical SMILES for bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid is CCc1nc2ccc(-c3cnc(N4CCC(CC(=O)[C@@H]5C[C@@H](O)CN5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3cnc(N4CCC(CC(=O)[C@@H]5C[C@@H](O)CN5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=CO.

What is the InChIKey of bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid?

The InChIKey is MVVDGDVJRZGHJP-UQCZWIORSA-N. The full InChI is InChI=1S/2C35H36FN9O2S.CH2O2/c2*1-3-27-33(43(2)35-42-32(30(16-37)48-35)22-4-7-25(36)8-5-22)45-20-23(6-9-31(45)41-27)24-17-39-34(40-18-24)44-12-10-21(11-13-44)14-29(47)28-15-26(46)19-38-28;2-1-3/h2*4-9,17-18,20-21,26,28,38,46H,3,10-15,19H2,1-2H3;1H,(H,2,3)/t2*26-,28+;/m11./s1.

What are the key properties of bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid?

bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid has a molecular weight of 1377.62 g/mol, XLogP of 10.01, 18 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid is sourced from PubChem (CID 165032323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).