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

C27H24F5N5O4S — CID 67976275

IUPAC[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4CCCC(NC(=O)O)C4)c(F)cc3C(F)(F)F)c3cc(F)cnc32)cc1
InChIInChI=1S/C27H24F5N5O4S/c1-14-5-7-18(8-6-14)42(40,41)37-13-20(19-9-15(28)12-33-25(19)37)23-21(27(30,31)32)11-22(29)24(36-23)34-16-3-2-4-17(10-16)35-26(38)39/h5-9,11-13,16-17,35H,2-4,10H2,1H3,(H,34,36)(H,38,39)
InChIKeyHRMVOQWKVBNJPZ-UHFFFAOYSA-N
MW609.58 g/mol
LogP5.93
Rot. Bonds6

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

[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid (PubChem CID 67976275) has the molecular formula C27H24F5N5O4S and a molecular weight of 609.58 g/mol. Its IUPAC name is [3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid
PubChem CID67976275
Molecular FormulaC27H24F5N5O4S
Molecular Weight609.58 g/mol
Exact Mass609.15
IUPAC Name[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(NC4CCCC(NC(=O)O)C4)c(F)cc3C(F)(F)F)c3cc(F)cnc32)cc1
InChIInChI=1S/C27H24F5N5O4S/c1-14-5-7-18(8-6-14)42(40,41)37-13-20(19-9-15(28)12-33-25(19)37)23-21(27(30,31)32)11-22(29)24(36-23)34-16-3-2-4-17(10-16)35-26(38)39/h5-9,11-13,16-17,35H,2-4,10H2,1H3,(H,34,36)(H,38,39)
InChIKeyHRMVOQWKVBNJPZ-UHFFFAOYSA-N
XLogP5.93
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.58
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid (CID 67976275) is [3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid is Cc1ccc(S(=O)(=O)n2cc(-c3nc(NC4CCCC(NC(=O)O)C4)c(F)cc3C(F)(F)F)c3cc(F)cnc32)cc1.
What is the InChIKey of [3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
The InChIKey is HRMVOQWKVBNJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N5O4S/c1-14-5-7-18(8-6-14)42(40,41)37-13-20(19-9-15(28)12-33-25(19)37)23-21(27(30,31)32)11-22(29)24(36-23)34-16-3-2-4-17(10-16)35-26(38)39/h5-9,11-13,16-17,35H,2-4,10H2,1H3,(H,34,36)(H,38,39).
What are the key properties of [3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
[3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid has a molecular weight of 609.58 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67976275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).