N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide

C31H31F5N6O4S — CID 67976406

IUPACN-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4CCCC(NC(=O)N5CCOCC5)C4)c(F)cc3C(F)(F)F)c3cc(F)cnc32)cc1
InChIInChI=1S/C31H31F5N6O4S/c1-18-5-7-22(8-6-18)47(44,45)42-17-24(23-13-19(32)16-37-29(23)42)27-25(31(34,35)36)15-26(33)28(40-27)38-20-3-2-4-21(14-20)39-30(43)41-9-11-46-12-10-41/h5-8,13,15-17,20-21H,2-4,9-12,14H2,1H3,(H,38,40)(H,39,43)
InChIKeyVLUIAFQEAXYULG-UHFFFAOYSA-N
MW678.68 g/mol
LogP5.71
Rot. Bonds6

About N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide

N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide (PubChem CID 67976406) has the molecular formula C31H31F5N6O4S and a molecular weight of 678.68 g/mol. Its IUPAC name is N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide
PubChem CID67976406
Molecular FormulaC31H31F5N6O4S
Molecular Weight678.68 g/mol
Exact Mass678.20
IUPAC NameN-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4CCCC(NC(=O)N5CCOCC5)C4)c(F)cc3C(F)(F)F)c3cc(F)cnc32)cc1
InChIInChI=1S/C31H31F5N6O4S/c1-18-5-7-22(8-6-18)47(44,45)42-17-24(23-13-19(32)16-37-29(23)42)27-25(31(34,35)36)15-26(33)28(40-27)38-20-3-2-4-21(14-20)39-30(43)41-9-11-46-12-10-41/h5-8,13,15-17,20-21H,2-4,9-12,14H2,1H3,(H,38,40)(H,39,43)
InChIKeyVLUIAFQEAXYULG-UHFFFAOYSA-N
XLogP5.71
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.68
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide (CID 67976406) is N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4CCCC(NC(=O)N5CCOCC5)C4)c(F)cc3C(F)(F)F)c3cc(F)cnc32)cc1.
What is the InChIKey of N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is VLUIAFQEAXYULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N6O4S/c1-18-5-7-22(8-6-18)47(44,45)42-17-24(23-13-19(32)16-37-29(23)42)27-25(31(34,35)36)15-26(33)28(40-27)38-20-3-2-4-21(14-20)39-30(43)41-9-11-46-12-10-41/h5-8,13,15-17,20-21H,2-4,9-12,14H2,1H3,(H,38,40)(H,39,43).
What are the key properties of N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide?
N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 678.68 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 67976406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).