1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid)

C34H28ClF9N10O8 — CID 173129560

About 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid)

1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173129560) has the molecular formula C34H28ClF9N10O8 and a molecular weight of 911.09 g/mol. Its IUPAC name is 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173129560
• Molecular Formula: C34H28ClF9N10O8
• Molecular Weight: 911.09 g/mol
• Exact Mass: 910.16
• IUPAC Name: 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N[C@H]1CCN(c2nc3cccnc3o2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H25ClN10O2.3C2HF3O2/c29-21-14-32-26-34-20-10-16(12-30-13-20)3-4-17-11-18(33-24(21)38-26)5-6-22(17)36-27(40)35-19-7-9-39(15-19)28-37-23-2-1-8-31-25(23)41-28;3*3-2(4,5)1(6)7/h1-2,5-6,8,10-14,19H,3-4,7,9,15H2,(H2,35,36,40)(H2,32,33,34,38);3*(H,6,7)/t19-;;;/m0.../s1
• InChIKey: LCQGNMMEEMFQBH-VLEZWVESSA-N
• XLogP: 6.95
• TPSA: 257.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	911.09
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid) (CID 173129560) is 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N[C@H]1CCN(c2nc3cccnc3o2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is LCQGNMMEEMFQBH-VLEZWVESSA-N. The full InChI is InChI=1S/C28H25ClN10O2.3C2HF3O2/c29-21-14-32-26-34-20-10-16(12-30-13-20)3-4-17-11-18(33-24(21)38-26)5-6-22(17)36-27(40)35-19-7-9-39(15-19)28-37-23-2-1-8-31-25(23)41-28;3*3-2(4,5)1(6)7/h1-2,5-6,8,10-14,19H,3-4,7,9,15H2,(H2,35,36,40)(H2,32,33,34,38);3*(H,6,7)/t19-;;;/m0.../s1.

What are the key properties of 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid)?

1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 911.09 g/mol, XLogP of 6.95, 3 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-2,4,8,18,22-pentazatetracyclo[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-([1,3]oxazolo[5,4-b]pyridin-2-yl)pyrrolidin-3-yl]urea;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173129560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).