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

C33H30ClF6N9O7 — CID 87657932

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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87657932) has the molecular formula C33H30ClF6N9O7 and a molecular weight of 814.10 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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87657932
• Molecular Formula: C33H30ClF6N9O7
• Molecular Weight: 814.10 g/mol
• Exact Mass: 813.19
• 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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N[C@H]1CCN(C(=O)c2cc(C3CC3)on2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H28ClN9O3.2C2HF3O2/c30-22-14-32-28-34-21-9-16(12-31-13-21)1-2-18-10-19(33-26(22)37-28)5-6-23(18)36-29(41)35-20-7-8-39(15-20)27(40)24-11-25(42-38-24)17-3-4-17;2*3-2(4,5)1(6)7/h5-6,9-14,17,20H,1-4,7-8,15H2,(H2,35,36,41)(H2,32,33,34,37);2*(H,6,7)/t20-;;/m0../s1
• InChIKey: UZIZIHXVEYBHRH-FJSYBICCSA-N
• XLogP: 6.28
• TPSA: 224.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	814.10
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) (CID 87657932) 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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N[C@H]1CCN(C(=O)c2cc(C3CC3)on2)C1.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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UZIZIHXVEYBHRH-FJSYBICCSA-N. The full InChI is InChI=1S/C29H28ClN9O3.2C2HF3O2/c30-22-14-32-28-34-21-9-16(12-31-13-21)1-2-18-10-19(33-26(22)37-28)5-6-23(18)36-29(41)35-20-7-8-39(15-20)27(40)24-11-25(42-38-24)17-3-4-17;2*3-2(4,5)1(6)7/h5-6,9-14,17,20H,1-4,7-8,15H2,(H2,35,36,41)(H2,32,33,34,37);2*(H,6,7)/t20-;;/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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 814.10 g/mol, XLogP of 6.28, 4 rotatable bonds, 6 hydrogen bond donors, and 11 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-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87657932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).