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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid

C29H26ClF3N8O5 — CID 66896927

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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)N[C@H]1CCN(C(=O)c2ccno2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25ClN8O3.C2HF3O2/c28-21-14-29-26-32-18-3-1-2-16(12-18)4-5-17-13-19(31-24(21)35-26)6-7-22(17)34-27(38)33-20-9-11-36(15-20)25(37)23-8-10-30-39-23;3-2(4,5)1(6)7/h1-3,6-8,10,12-14,20H,4-5,9,11,15H2,(H2,33,34,38)(H2,29,31,32,35);(H,6,7)/t20-;/m0./s1
InChIKeyUYDXZMCTXMNMIN-BDQAORGHSA-N
MW659.03 g/mol
LogP5.37
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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 66896927) has the molecular formula C29H26ClF3N8O5 and a molecular weight of 659.03 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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID66896927
Molecular FormulaC29H26ClF3N8O5
Molecular Weight659.03 g/mol
Exact Mass658.17
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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)N[C@H]1CCN(C(=O)c2ccno2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25ClN8O3.C2HF3O2/c28-21-14-29-26-32-18-3-1-2-16(12-18)4-5-17-13-19(31-24(21)35-26)6-7-22(17)34-27(38)33-20-9-11-36(15-20)25(37)23-8-10-30-39-23;3-2(4,5)1(6)7/h1-3,6-8,10,12-14,20H,4-5,9,11,15H2,(H2,33,34,38)(H2,29,31,32,35);(H,6,7)/t20-;/m0./s1
InChIKeyUYDXZMCTXMNMIN-BDQAORGHSA-N
XLogP5.37
TPSA174.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.03
LogP ≤ 55.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (CID 66896927) 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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)N[C@H]1CCN(C(=O)c2ccno2)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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is UYDXZMCTXMNMIN-BDQAORGHSA-N. The full InChI is InChI=1S/C27H25ClN8O3.C2HF3O2/c28-21-14-29-26-32-18-3-1-2-16(12-18)4-5-17-13-19(31-24(21)35-26)6-7-22(17)34-27(38)33-20-9-11-36(15-20)25(37)23-8-10-30-39-23;3-2(4,5)1(6)7/h1-3,6-8,10,12-14,20H,4-5,9,11,15H2,(H2,33,34,38)(H2,29,31,32,35);(H,6,7)/t20-;/m0./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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 659.03 g/mol, XLogP of 5.37, 3 rotatable bonds, 5 hydrogen bond donors, and 9 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-[(3S)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66896927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).