4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid

C35H38FN11O3S — CID 163239529

IUPAC4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid
SMILESCCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=CO
InChIInChI=1S/C34H36FN11OS.CH2O2/c1-3-27-31(43(2)34-42-30(28(18-36)48-34)22-4-7-25(35)8-5-22)46-21-23(6-9-29(46)41-27)24-19-38-32(39-20-24)44-14-16-45(17-15-44)33(47)40-26-10-12-37-13-11-26;2-1-3/h4-9,19-21,26,37H,3,10-17H2,1-2H3,(H,40,47);1H,(H,2,3)
InChIKeyNZWCCDPXKLYDAW-UHFFFAOYSA-N
MW711.83 g/mol
LogP4.54
Rot. Bonds7

About 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid

4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid (PubChem CID 163239529) has the molecular formula C35H38FN11O3S and a molecular weight of 711.83 g/mol. Its IUPAC name is 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid.

Molecular Properties

Compound Name4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid
PubChem CID163239529
Molecular FormulaC35H38FN11O3S
Molecular Weight711.83 g/mol
Exact Mass711.29
IUPAC Name4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid
SMILESCCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=CO
InChIInChI=1S/C34H36FN11OS.CH2O2/c1-3-27-31(43(2)34-42-30(28(18-36)48-34)22-4-7-25(35)8-5-22)46-21-23(6-9-29(46)41-27)24-19-38-32(39-20-24)44-14-16-45(17-15-44)33(47)40-26-10-12-37-13-11-26;2-1-3/h4-9,19-21,26,37H,3,10-17H2,1-2H3,(H,40,47);1H,(H,2,3)
InChIKeyNZWCCDPXKLYDAW-UHFFFAOYSA-N
XLogP4.54
TPSA167.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.83
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid?
The IUPAC name of 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid (CID 163239529) is 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid.
What is the SMILES notation for 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid?
The canonical SMILES for 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid is CCc1nc2ccc(-c3cnc(N4CCN(C(=O)NC5CCNCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.O=CO.
What is the InChIKey of 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid?
The InChIKey is NZWCCDPXKLYDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN11OS.CH2O2/c1-3-27-31(43(2)34-42-30(28(18-36)48-34)22-4-7-25(35)8-5-22)46-21-23(6-9-29(46)41-27)24-19-38-32(39-20-24)44-14-16-45(17-15-44)33(47)40-26-10-12-37-13-11-26;2-1-3/h4-9,19-21,26,37H,3,10-17H2,1-2H3,(H,40,47);1H,(H,2,3).
What are the key properties of 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid?
4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid has a molecular weight of 711.83 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid is sourced from PubChem (CID 163239529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).