methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid)

C34H31ClF7N7O8 — CID 155512262

About methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid)

methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155512262) has the molecular formula C34H31ClF7N7O8 and a molecular weight of 834.10 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155512262
• Molecular Formula: C34H31ClF7N7O8
• Molecular Weight: 834.10 g/mol
• Exact Mass: 833.18
• IUPAC Name: methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1N)c1cc-2ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H29ClFN7O4.2C2HF3O2/c1-16-5-3-7-22(37-29(41)20-15-35-39(27(20)33)25-8-4-6-21(31)26(25)32)24-13-17(11-12-34-24)19-10-9-18(36-30(42)43-2)14-23(19)38-28(16)40;2*3-2(4,5)1(6)7/h4,6,8-16,22H,3,5,7,33H2,1-2H3,(H,36,42)(H,37,41)(H,38,40);2*(H,6,7)/t16-,22+;;/m1../s1
• InChIKey: IUBLYWIOJOCGNW-MJPDGKJBSA-N
• XLogP: 6.98
• TPSA: 227.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.10
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid) (CID 155512262) is methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid) is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1N)c1cc-2ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IUBLYWIOJOCGNW-MJPDGKJBSA-N. The full InChI is InChI=1S/C30H29ClFN7O4.2C2HF3O2/c1-16-5-3-7-22(37-29(41)20-15-35-39(27(20)33)25-8-4-6-21(31)26(25)32)24-13-17(11-12-34-24)19-10-9-18(36-30(42)43-2)14-23(19)38-28(16)40;2*3-2(4,5)1(6)7/h4,6,8-16,22H,3,5,7,33H2,1-2H3,(H,36,42)(H,37,41)(H,38,40);2*(H,6,7)/t16-,22+;;/m1../s1.

What are the key properties of methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?

methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 834.10 g/mol, XLogP of 6.98, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(10R,14S)-14-[[5-amino-1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155512262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).