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-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)

C31H28ClF6N9O7 — CID 87195525

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-methyl-1,2-oxazole-4-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-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87195525) has the molecular formula C31H28ClF6N9O7 and a molecular weight of 788.06 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-methyl-1,2-oxazole-4-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-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87195525
• Molecular Formula: C31H28ClF6N9O7
• Molecular Weight: 788.06 g/mol
• Exact Mass: 787.17
• 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-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1oncc1C(=O)N1CC[C@H](NC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26ClN9O3.2C2HF3O2/c1-15-21(12-31-40-15)25(38)37-7-6-19(14-37)34-27(39)35-23-5-4-18-9-17(23)3-2-16-8-20(11-29-10-16)33-26-30-13-22(28)24(32-18)36-26;2*3-2(4,5)1(6)7/h4-5,8-13,19H,2-3,6-7,14H2,1H3,(H2,34,35,39)(H2,30,32,33,36);2*(H,6,7)/t19-;;/m0../s1
• InChIKey: KQMSPMZZNTTYGJ-TXEPZDRESA-N
• XLogP: 5.71
• TPSA: 224.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	788.06
LogP ≤ 5	5.71
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-methyl-1,2-oxazole-4-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-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) (CID 87195525) 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-methyl-1,2-oxazole-4-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-methyl-1,2-oxazole-4-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-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) is Cc1oncc1C(=O)N1CC[C@H](NC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)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-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KQMSPMZZNTTYGJ-TXEPZDRESA-N. The full InChI is InChI=1S/C27H26ClN9O3.2C2HF3O2/c1-15-21(12-31-40-15)25(38)37-7-6-19(14-37)34-27(39)35-23-5-4-18-9-17(23)3-2-16-8-20(11-29-10-16)33-26-30-13-22(28)24(32-18)36-26;2*3-2(4,5)1(6)7/h4-5,8-13,19H,2-3,6-7,14H2,1H3,(H2,34,35,39)(H2,30,32,33,36);2*(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-(5-methyl-1,2-oxazole-4-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-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 788.06 g/mol, XLogP of 5.71, 3 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-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87195525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).