12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C23H25F3N6O2S — CID 67998683

IUPAC12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1CN(CCC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C23H25F3N6O2S/c1-3-16-13-30(11-9-23(24,25)26)14-18(16)21-29-28-20-12-27-22-19(32(20)21)8-10-31(22)35(33,34)17-6-4-15(2)5-7-17/h4-8,10,12,16,18H,3,9,11,13-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyKQIWAYFNZJNKEK-AEFFLSMTSA-N
MW506.55 g/mol
LogP4.00
Rot. Bonds6

About 12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 67998683) has the molecular formula C23H25F3N6O2S and a molecular weight of 506.55 g/mol. Its IUPAC name is 12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID67998683
Molecular FormulaC23H25F3N6O2S
Molecular Weight506.55 g/mol
Exact Mass506.17
IUPAC Name12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1CN(CCC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C23H25F3N6O2S/c1-3-16-13-30(11-9-23(24,25)26)14-18(16)21-29-28-20-12-27-22-19(32(20)21)8-10-31(22)35(33,34)17-6-4-15(2)5-7-17/h4-8,10,12,16,18H,3,9,11,13-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyKQIWAYFNZJNKEK-AEFFLSMTSA-N
XLogP4.00
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 67998683) is 12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC[C@@H]1CN(CCC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of 12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is KQIWAYFNZJNKEK-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H25F3N6O2S/c1-3-16-13-30(11-9-23(24,25)26)14-18(16)21-29-28-20-12-27-22-19(32(20)21)8-10-31(22)35(33,34)17-6-4-15(2)5-7-17/h4-8,10,12,16,18H,3,9,11,13-14H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of 12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 506.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 67998683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).