4-fluoro-N-[(1S,3R,4S)-3-methyl-4-[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

C26H25FN6O2S — CID 67999531

IUPAC4-fluoro-N-[(1S,3R,4S)-3-methyl-4-[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]4C[C@@H](Nc5ccc(F)cc5)C[C@H]4C)n23)cc1
InChIInChI=1S/C26H25FN6O2S/c1-16-3-9-21(10-4-16)36(34,35)32-12-11-23-26(32)28-15-24-30-31-25(33(23)24)22-14-20(13-17(22)2)29-19-7-5-18(27)6-8-19/h3-12,15,17,20,22,29H,13-14H2,1-2H3/t17-,20+,22+/m1/s1
InChIKeyQQMIZCMSWKUYKD-AGHHOFFYSA-N
MW504.59 g/mol
LogP4.76
Rot. Bonds5

About 4-fluoro-N-[(1S,3R,4S)-3-methyl-4-[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-[(1S,3R,4S)-3-methyl-4-[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 67999531) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-fluoro-N-[(1S,3R,4S)-3-methyl-4-[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-[(1S,3R,4S)-3-methyl-4-[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 CID67999531
Molecular FormulaC26H25FN6O2S
Molecular Weight504.59 g/mol
Exact Mass504.17
IUPAC Name4-fluoro-N-[(1S,3R,4S)-3-methyl-4-[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]4C[C@@H](Nc5ccc(F)cc5)C[C@H]4C)n23)cc1
InChIInChI=1S/C26H25FN6O2S/c1-16-3-9-21(10-4-16)36(34,35)32-12-11-23-26(32)28-15-24-30-31-25(33(23)24)22-14-20(13-17(22)2)29-19-7-5-18(27)6-8-19/h3-12,15,17,20,22,29H,13-14H2,1-2H3/t17-,20+,22+/m1/s1
InChIKeyQQMIZCMSWKUYKD-AGHHOFFYSA-N
XLogP4.76
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-N-[(1S,3R,4S)-3-methyl-4-[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-[(1S,3R,4S)-3-methyl-4-[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-[(1S,3R,4S)-3-methyl-4-[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 67999531) is 4-fluoro-N-[(1S,3R,4S)-3-methyl-4-[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-[(1S,3R,4S)-3-methyl-4-[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-[(1S,3R,4S)-3-methyl-4-[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]4C[C@@H](Nc5ccc(F)cc5)C[C@H]4C)n23)cc1.
What is the InChIKey of 4-fluoro-N-[(1S,3R,4S)-3-methyl-4-[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 QQMIZCMSWKUYKD-AGHHOFFYSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c1-16-3-9-21(10-4-16)36(34,35)32-12-11-23-26(32)28-15-24-30-31-25(33(23)24)22-14-20(13-17(22)2)29-19-7-5-18(27)6-8-19/h3-12,15,17,20,22,29H,13-14H2,1-2H3/t17-,20+,22+/m1/s1.
What are the key properties of 4-fluoro-N-[(1S,3R,4S)-3-methyl-4-[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-[(1S,3R,4S)-3-methyl-4-[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 504.59 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S,3R,4S)-3-methyl-4-[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 67999531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).