N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

C40H49FN8O2S — CID 71013584

IUPACN-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Nc3cccc(-c4ccc(CN5CCC(N6CCN(C)CC6)CC5)cc4)c3)CC2)cs1
InChIInChI=1S/C40H49FN8O2S/c1-27-43-37(26-52-27)40(51)46-33-12-10-32(11-13-33)45-39(50)36-23-31(41)24-42-38(36)44-34-5-3-4-30(22-34)29-8-6-28(7-9-29)25-48-16-14-35(15-17-48)49-20-18-47(2)19-21-49/h3-9,22-24,26,32-33,35H,10-21,25H2,1-2H3,(H,42,44)(H,45,50)(H,46,51)
InChIKeyDXIOKUQPBILTJH-UHFFFAOYSA-N
MW724.95 g/mol
LogP6.08
Rot. Bonds10

About N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 71013584) has the molecular formula C40H49FN8O2S and a molecular weight of 724.95 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID71013584
Molecular FormulaC40H49FN8O2S
Molecular Weight724.95 g/mol
Exact Mass724.37
IUPAC NameN-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Nc3cccc(-c4ccc(CN5CCC(N6CCN(C)CC6)CC5)cc4)c3)CC2)cs1
InChIInChI=1S/C40H49FN8O2S/c1-27-43-37(26-52-27)40(51)46-33-12-10-32(11-13-33)45-39(50)36-23-31(41)24-42-38(36)44-34-5-3-4-30(22-34)29-8-6-28(7-9-29)25-48-16-14-35(15-17-48)49-20-18-47(2)19-21-49/h3-9,22-24,26,32-33,35H,10-21,25H2,1-2H3,(H,42,44)(H,45,50)(H,46,51)
InChIKeyDXIOKUQPBILTJH-UHFFFAOYSA-N
XLogP6.08
TPSA105.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 71013584) is N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Nc3cccc(-c4ccc(CN5CCC(N6CCN(C)CC6)CC5)cc4)c3)CC2)cs1.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is DXIOKUQPBILTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN8O2S/c1-27-43-37(26-52-27)40(51)46-33-12-10-32(11-13-33)45-39(50)36-23-31(41)24-42-38(36)44-34-5-3-4-30(22-34)29-8-6-28(7-9-29)25-48-16-14-35(15-17-48)49-20-18-47(2)19-21-49/h3-9,22-24,26,32-33,35H,10-21,25H2,1-2H3,(H,42,44)(H,45,50)(H,46,51).
What are the key properties of N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 724.95 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71013584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).