3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine

C59H62F6N12O9S2 — CID 161451969

About 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine

3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine (PubChem CID 161451969) has the molecular formula C59H62F6N12O9S2 and a molecular weight of 1261.34 g/mol. Its IUPAC name is 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine.

Molecular Properties

• Compound Name: 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine
• PubChem CID: 161451969
• Molecular Formula: C59H62F6N12O9S2
• Molecular Weight: 1261.34 g/mol
• Exact Mass: 1260.41
• IUPAC Name: 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine
• SMILES: CC[C@@H]1C[C@H](Cc2c(NCCC(F)(F)F)c(=O)c2=O)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1C[C@H](Cc2c(OC)c(=O)c2=O)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.NCCC(F)(F)F
• InChI: InChI=1S/C29H29F3N6O4S.C27H27N5O5S.C3H6F3N/c1-3-18-12-17(14-21-24(26(40)25(21)39)33-10-9-29(30,31)32)13-20(18)27-36-35-23-15-34-28-22(38(23)27)8-11-37(28)43(41,42)19-6-4-16(2)5-7-19;1-4-17-11-16(13-20-23(33)24(34)25(20)37-3)12-19(17)26-30-29-22-14-28-27-21(32(22)26)9-10-31(27)38(35,36)18-7-5-15(2)6-8-18;4-3(5,6)1-2-7/h4-8,11,15,17-18,20,33H,3,9-10,12-14H2,1-2H3;5-10,14,16-17,19H,4,11-13H2,1-3H3;1-2,7H2/t17-,18+,20?;16-,17+,19?;/m00./s1
• InChIKey: WAQKFTJSJVMVER-AVROGPPASA-N
• XLogP: 8.24
• TPSA: 279.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.34
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine?

The IUPAC name of 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine (CID 161451969) is 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine.

What is the SMILES notation for 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine?

The canonical SMILES for 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine is CC[C@@H]1C[C@H](Cc2c(NCCC(F)(F)F)c(=O)c2=O)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1C[C@H](Cc2c(OC)c(=O)c2=O)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.NCCC(F)(F)F.

What is the InChIKey of 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine?

The InChIKey is WAQKFTJSJVMVER-AVROGPPASA-N. The full InChI is InChI=1S/C29H29F3N6O4S.C27H27N5O5S.C3H6F3N/c1-3-18-12-17(14-21-24(26(40)25(21)39)33-10-9-29(30,31)32)13-20(18)27-36-35-23-15-34-28-22(38(23)27)8-11-37(28)43(41,42)19-6-4-16(2)5-7-19;1-4-17-11-16(13-20-23(33)24(34)25(20)37-3)12-19(17)26-30-29-22-14-28-27-21(32(22)26)9-10-31(27)38(35,36)18-7-5-15(2)6-8-18;4-3(5,6)1-2-7/h4-8,11,15,17-18,20,33H,3,9-10,12-14H2,1-2H3;5-10,14,16-17,19H,4,11-13H2,1-3H3;1-2,7H2/t17-,18+,20?;16-,17+,19?;/m00./s1.

What are the key properties of 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine?

3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine has a molecular weight of 1261.34 g/mol, XLogP of 8.24, 17 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,3R)-3-ethyl-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]methyl]-4-methoxycyclobut-3-ene-1,2-dione;3-[[(1S,3R)-3-ethyl-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]methyl]-4-(3,3,3-trifluoropropylamino)cyclobut-3-ene-1,2-dione;3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 161451969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).