6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide

C32H39F3N8O4S — CID 46917755

IUPAC6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESNc1ccc(CNC(=O)NC2CCC(c3ccc(C(=O)NCCN4CCS(=O)(=O)CC4)c(Nc4cccc(C(F)(F)F)c4)n3)CC2)cn1
InChIInChI=1S/C32H39F3N8O4S/c33-32(34,35)23-2-1-3-25(18-23)40-29-26(30(44)37-12-13-43-14-16-48(46,47)17-15-43)9-10-27(42-29)22-5-7-24(8-6-22)41-31(45)39-20-21-4-11-28(36)38-19-21/h1-4,9-11,18-19,22,24H,5-8,12-17,20H2,(H2,36,38)(H,37,44)(H,40,42)(H2,39,41,45)
InChIKeyKDJZVDJJANUNBE-UHFFFAOYSA-N
MW688.78 g/mol
LogP3.81
Rot. Bonds10

About 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide

6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (PubChem CID 46917755) has the molecular formula C32H39F3N8O4S and a molecular weight of 688.78 g/mol. Its IUPAC name is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
PubChem CID46917755
Molecular FormulaC32H39F3N8O4S
Molecular Weight688.78 g/mol
Exact Mass688.28
IUPAC Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESNc1ccc(CNC(=O)NC2CCC(c3ccc(C(=O)NCCN4CCS(=O)(=O)CC4)c(Nc4cccc(C(F)(F)F)c4)n3)CC2)cn1
InChIInChI=1S/C32H39F3N8O4S/c33-32(34,35)23-2-1-3-25(18-23)40-29-26(30(44)37-12-13-43-14-16-48(46,47)17-15-43)9-10-27(42-29)22-5-7-24(8-6-22)41-31(45)39-20-21-4-11-28(36)38-19-21/h1-4,9-11,18-19,22,24H,5-8,12-17,20H2,(H2,36,38)(H,37,44)(H,40,42)(H2,39,41,45)
InChIKeyKDJZVDJJANUNBE-UHFFFAOYSA-N
XLogP3.81
TPSA171.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.78
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (CID 46917755) is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is Nc1ccc(CNC(=O)NC2CCC(c3ccc(C(=O)NCCN4CCS(=O)(=O)CC4)c(Nc4cccc(C(F)(F)F)c4)n3)CC2)cn1.
What is the InChIKey of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The InChIKey is KDJZVDJJANUNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N8O4S/c33-32(34,35)23-2-1-3-25(18-23)40-29-26(30(44)37-12-13-43-14-16-48(46,47)17-15-43)9-10-27(42-29)22-5-7-24(8-6-22)41-31(45)39-20-21-4-11-28(36)38-19-21/h1-4,9-11,18-19,22,24H,5-8,12-17,20H2,(H2,36,38)(H,37,44)(H,40,42)(H2,39,41,45).
What are the key properties of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide has a molecular weight of 688.78 g/mol, XLogP of 3.81, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]cyclohexyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 46917755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).