1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid

C25H26ClF3N8O5S — CID 66897062

IUPAC1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)N1CC[C@@H](NC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25ClN8O3S.C2HF3O2/c24-19-12-26-22-28-16-3-1-2-14(10-16)4-5-15-11-17(27-21(19)31-22)6-7-20(15)30-23(33)29-18-8-9-32(13-18)36(25,34)35;3-2(4,5)1(6)7/h1-3,6-7,10-12,18H,4-5,8-9,13H2,(H2,25,34,35)(H2,29,30,33)(H2,26,27,28,31);(H,6,7)/t18-;/m1./s1
InChIKeyMFTLSGURSMGFEO-GMUIIQOCSA-N
MW643.05 g/mol
LogP3.75
Rot. Bonds3

About 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid

1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 66897062) has the molecular formula C25H26ClF3N8O5S and a molecular weight of 643.05 g/mol. Its IUPAC name is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID66897062
Molecular FormulaC25H26ClF3N8O5S
Molecular Weight643.05 g/mol
Exact Mass642.14
IUPAC Name1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)N1CC[C@@H](NC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25ClN8O3S.C2HF3O2/c24-19-12-26-22-28-16-3-1-2-14(10-16)4-5-15-11-17(27-21(19)31-22)6-7-20(15)30-23(33)29-18-8-9-32(13-18)36(25,34)35;3-2(4,5)1(6)7/h1-3,6-7,10-12,18H,4-5,8-9,13H2,(H2,25,34,35)(H2,29,30,33)(H2,26,27,28,31);(H,6,7)/t18-;/m1./s1
InChIKeyMFTLSGURSMGFEO-GMUIIQOCSA-N
XLogP3.75
TPSA191.67 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.05
LogP ≤ 53.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (CID 66897062) is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is NS(=O)(=O)N1CC[C@@H](NC(=O)Nc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is MFTLSGURSMGFEO-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H25ClN8O3S.C2HF3O2/c24-19-12-26-22-28-16-3-1-2-14(10-16)4-5-15-11-17(27-21(19)31-22)6-7-20(15)30-23(33)29-18-8-9-32(13-18)36(25,34)35;3-2(4,5)1(6)7/h1-3,6-7,10-12,18H,4-5,8-9,13H2,(H2,25,34,35)(H2,29,30,33)(H2,26,27,28,31);(H,6,7)/t18-;/m1./s1.
What are the key properties of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 643.05 g/mol, XLogP of 3.75, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(3R)-1-sulfamoylpyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66897062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).