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

C41H52FN7O2S — CID 71013572

IUPACN-[4-[[2-[3-[4-[[4-(dipropylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCCCN(CCC)C1CCN(Cc2ccc(-c3cccc(Nc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5csc(C)n5)CC4)c3)cc2)CC1
InChIInChI=1S/C41H52FN7O2S/c1-4-19-49(20-5-2)36-17-21-48(22-18-36)26-29-9-11-30(12-10-29)31-7-6-8-35(23-31)45-39-37(24-32(42)25-43-39)40(50)46-33-13-15-34(16-14-33)47-41(51)38-27-52-28(3)44-38/h6-12,23-25,27,33-34,36H,4-5,13-22,26H2,1-3H3,(H,43,45)(H,46,50)(H,47,51)
InChIKeyFGWYYXSVILMFBW-UHFFFAOYSA-N
MW725.98 g/mol
LogP7.95
Rot. Bonds14

About N-[4-[[2-[3-[4-[[4-(dipropylamino)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-(dipropylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 71013572) has the molecular formula C41H52FN7O2S and a molecular weight of 725.98 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[[4-(dipropylamino)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-(dipropylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID71013572
Molecular FormulaC41H52FN7O2S
Molecular Weight725.98 g/mol
Exact Mass725.39
IUPAC NameN-[4-[[2-[3-[4-[[4-(dipropylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCCCN(CCC)C1CCN(Cc2ccc(-c3cccc(Nc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5csc(C)n5)CC4)c3)cc2)CC1
InChIInChI=1S/C41H52FN7O2S/c1-4-19-49(20-5-2)36-17-21-48(22-18-36)26-29-9-11-30(12-10-29)31-7-6-8-35(23-31)45-39-37(24-32(42)25-43-39)40(50)46-33-13-15-34(16-14-33)47-41(51)38-27-52-28(3)44-38/h6-12,23-25,27,33-34,36H,4-5,13-22,26H2,1-3H3,(H,43,45)(H,46,50)(H,47,51)
InChIKeyFGWYYXSVILMFBW-UHFFFAOYSA-N
XLogP7.95
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.98
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[3-[4-[[4-(dipropylamino)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-(dipropylamino)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-(dipropylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 71013572) is N-[4-[[2-[3-[4-[[4-(dipropylamino)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-(dipropylamino)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-(dipropylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is CCCN(CCC)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-(dipropylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is FGWYYXSVILMFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FN7O2S/c1-4-19-49(20-5-2)36-17-21-48(22-18-36)26-29-9-11-30(12-10-29)31-7-6-8-35(23-31)45-39-37(24-32(42)25-43-39)40(50)46-33-13-15-34(16-14-33)47-41(51)38-27-52-28(3)44-38/h6-12,23-25,27,33-34,36H,4-5,13-22,26H2,1-3H3,(H,43,45)(H,46,50)(H,47,51).
What are the key properties of N-[4-[[2-[3-[4-[[4-(dipropylamino)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-(dipropylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 725.98 g/mol, XLogP of 7.95, 14 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-(dipropylamino)piperidin-1-yl]methyl]phenyl]anilino]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71013572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).