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-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid

C24H18Cl2F3N7O3S — CID 87656938

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-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ncc(Cl)s1)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17Cl2N7OS.C2HF3O2/c23-16-10-25-20-28-14-3-1-2-12(8-14)4-5-13-9-15(27-19(16)30-20)6-7-17(13)29-21(32)31-22-26-11-18(24)33-22;3-2(4,5)1(6)7/h1-3,6-11H,4-5H2,(H2,25,27,28,30)(H2,26,29,31,32);(H,6,7)
InChIKeyYGZZWWZWXVSOHD-UHFFFAOYSA-N
MW612.42 g/mol
LogP7.10
Rot. Bonds2

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-(5-chloro-1,3-thiazol-2-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-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 87656938) has the molecular formula C24H18Cl2F3N7O3S and a molecular weight of 612.42 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-(5-chloro-1,3-thiazol-2-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-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID87656938
Molecular FormulaC24H18Cl2F3N7O3S
Molecular Weight612.42 g/mol
Exact Mass611.05
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-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ncc(Cl)s1)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17Cl2N7OS.C2HF3O2/c23-16-10-25-20-28-14-3-1-2-12(8-14)4-5-13-9-15(27-19(16)30-20)6-7-17(13)29-21(32)31-22-26-11-18(24)33-22;3-2(4,5)1(6)7/h1-3,6-11H,4-5H2,(H2,25,27,28,30)(H2,26,29,31,32);(H,6,7)
InChIKeyYGZZWWZWXVSOHD-UHFFFAOYSA-N
XLogP7.10
TPSA141.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.42
LogP ≤ 57.10
H-Bond Donors ≤ 55
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-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(5-chloro-1,3-thiazol-2-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-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid (CID 87656938) 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-(5-chloro-1,3-thiazol-2-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-(5-chloro-1,3-thiazol-2-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-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid is O=C(Nc1ncc(Cl)s1)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.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-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is YGZZWWZWXVSOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N7OS.C2HF3O2/c23-16-10-25-20-28-14-3-1-2-12(8-14)4-5-13-9-15(27-19(16)30-20)6-7-17(13)29-21(32)31-22-26-11-18(24)33-22;3-2(4,5)1(6)7/h1-3,6-11H,4-5H2,(H2,25,27,28,30)(H2,26,29,31,32);(H,6,7).
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-(5-chloro-1,3-thiazol-2-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-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 612.42 g/mol, XLogP of 7.10, 2 rotatable bonds, 5 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-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87656938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).