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

C39H48FN7O2S — CID 71013555

IUPACN-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C1CCN(Cc2ccc(-c3cccc(Nc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5csc(C)n5)CC4)c3)cc2)CC1
InChIInChI=1S/C39H48FN7O2S/c1-4-47(5-2)34-17-19-46(20-18-34)24-27-9-11-28(12-10-27)29-7-6-8-33(21-29)43-37-35(22-30(40)23-41-37)38(48)44-31-13-15-32(16-14-31)45-39(49)36-25-50-26(3)42-36/h6-12,21-23,25,31-32,34H,4-5,13-20,24H2,1-3H3,(H,41,43)(H,44,48)(H,45,49)
InChIKeyJUQVDCMONBANIL-UHFFFAOYSA-N
MW697.93 g/mol
LogP7.17
Rot. Bonds12

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

N-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 71013555) has the molecular formula C39H48FN7O2S and a molecular weight of 697.93 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID71013555
Molecular FormulaC39H48FN7O2S
Molecular Weight697.93 g/mol
Exact Mass697.36
IUPAC NameN-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C1CCN(Cc2ccc(-c3cccc(Nc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5csc(C)n5)CC4)c3)cc2)CC1
InChIInChI=1S/C39H48FN7O2S/c1-4-47(5-2)34-17-19-46(20-18-34)24-27-9-11-28(12-10-27)29-7-6-8-33(21-29)43-37-35(22-30(40)23-41-37)38(48)44-31-13-15-32(16-14-31)45-39(49)36-25-50-26(3)42-36/h6-12,21-23,25,31-32,34H,4-5,13-20,24H2,1-3H3,(H,41,43)(H,44,48)(H,45,49)
InChIKeyJUQVDCMONBANIL-UHFFFAOYSA-N
XLogP7.17
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.93
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-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-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 71013555) is N-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is CCN(CC)C1CCN(Cc2ccc(-c3cccc(Nc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5csc(C)n5)CC4)c3)cc2)CC1.
What is the InChIKey of N-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is JUQVDCMONBANIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48FN7O2S/c1-4-47(5-2)34-17-19-46(20-18-34)24-27-9-11-28(12-10-27)29-7-6-8-33(21-29)43-37-35(22-30(40)23-41-37)38(48)44-31-13-15-32(16-14-31)45-39(49)36-25-50-26(3)42-36/h6-12,21-23,25,31-32,34H,4-5,13-20,24H2,1-3H3,(H,41,43)(H,44,48)(H,45,49).
What are the key properties of N-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 697.93 g/mol, XLogP of 7.17, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[4-[[4-(diethylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71013555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).