4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline

C25H23FN6O2S — CID 67997985

IUPAC4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@@H](Nc5ccc(F)cc5)C4)n23)cc1
InChIInChI=1S/C25H23FN6O2S/c1-16-2-10-21(11-3-16)35(33,34)31-13-12-22-25(31)27-15-23-29-30-24(32(22)23)17-4-7-20(14-17)28-19-8-5-18(26)6-9-19/h2-3,5-6,8-13,15,17,20,28H,4,7,14H2,1H3/t17-,20-/m1/s1
InChIKeyMJNXMISAMKVCHX-YLJYHZDGSA-N
MW490.56 g/mol
LogP4.51
Rot. Bonds5

About 4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline

4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline (PubChem CID 67997985) has the molecular formula C25H23FN6O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline
PubChem CID67997985
Molecular FormulaC25H23FN6O2S
Molecular Weight490.56 g/mol
Exact Mass490.16
IUPAC Name4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@@H](Nc5ccc(F)cc5)C4)n23)cc1
InChIInChI=1S/C25H23FN6O2S/c1-16-2-10-21(11-3-16)35(33,34)31-13-12-22-25(31)27-15-23-29-30-24(32(22)23)17-4-7-20(14-17)28-19-8-5-18(26)6-9-19/h2-3,5-6,8-13,15,17,20,28H,4,7,14H2,1H3/t17-,20-/m1/s1
InChIKeyMJNXMISAMKVCHX-YLJYHZDGSA-N
XLogP4.51
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline?
The IUPAC name of 4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline (CID 67997985) is 4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline.
What is the SMILES notation for 4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline?
The canonical SMILES for 4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@@H](Nc5ccc(F)cc5)C4)n23)cc1.
What is the InChIKey of 4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline?
The InChIKey is MJNXMISAMKVCHX-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H23FN6O2S/c1-16-2-10-21(11-3-16)35(33,34)31-13-12-22-25(31)27-15-23-29-30-24(32(22)23)17-4-7-20(14-17)28-19-8-5-18(26)6-9-19/h2-3,5-6,8-13,15,17,20,28H,4,7,14H2,1H3/t17-,20-/m1/s1.
What are the key properties of 4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline?
4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline has a molecular weight of 490.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]aniline is sourced from PubChem (CID 67997985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).