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

C40H48FN7O2S — CID 71013569

IUPACN-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-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(N6CCCCC6)CC5)cc4)c3)CC2)cs1
InChIInChI=1S/C40H48FN7O2S/c1-27-43-37(26-51-27)40(50)46-33-14-12-32(13-15-33)45-39(49)36-23-31(41)24-42-38(36)44-34-7-5-6-30(22-34)29-10-8-28(9-11-29)25-47-20-16-35(17-21-47)48-18-3-2-4-19-48/h5-11,22-24,26,32-33,35H,2-4,12-21,25H2,1H3,(H,42,44)(H,45,49)(H,46,50)
InChIKeyONEDDWBEAMHIFA-UHFFFAOYSA-N
MW709.94 g/mol
LogP7.32
Rot. Bonds10

About N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 71013569) has the molecular formula C40H48FN7O2S and a molecular weight of 709.94 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID71013569
Molecular FormulaC40H48FN7O2S
Molecular Weight709.94 g/mol
Exact Mass709.36
IUPAC NameN-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-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(N6CCCCC6)CC5)cc4)c3)CC2)cs1
InChIInChI=1S/C40H48FN7O2S/c1-27-43-37(26-51-27)40(50)46-33-14-12-32(13-15-33)45-39(49)36-23-31(41)24-42-38(36)44-34-7-5-6-30(22-34)29-10-8-28(9-11-29)25-47-20-16-35(17-21-47)48-18-3-2-4-19-48/h5-11,22-24,26,32-33,35H,2-4,12-21,25H2,1H3,(H,42,44)(H,45,49)(H,46,50)
InChIKeyONEDDWBEAMHIFA-UHFFFAOYSA-N
XLogP7.32
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.94
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 71013569) is N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-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(N6CCCCC6)CC5)cc4)c3)CC2)cs1.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is ONEDDWBEAMHIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48FN7O2S/c1-27-43-37(26-51-27)40(50)46-33-14-12-32(13-15-33)45-39(49)36-23-31(41)24-42-38(36)44-34-7-5-6-30(22-34)29-10-8-28(9-11-29)25-47-20-16-35(17-21-47)48-18-3-2-4-19-48/h5-11,22-24,26,32-33,35H,2-4,12-21,25H2,1H3,(H,42,44)(H,45,49)(H,46,50).
What are the key properties of N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-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-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 709.94 g/mol, XLogP of 7.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71013569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).