methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid

C32H29ClF4N6O6 — CID 71509195

IUPACmethyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28ClFN6O4.C2HF3O2/c1-17-5-3-7-23(36-29(40)19-15-34-38(16-19)26-8-4-6-22(31)27(26)32)25-13-18(11-12-33-25)21-10-9-20(35-30(41)42-2)14-24(21)37-28(17)39;3-2(4,5)1(6)7/h4,6,8-17,23H,3,5,7H2,1-2H3,(H,35,41)(H,36,40)(H,37,39);(H,6,7)/t17-,23+;/m1./s1
InChIKeyWSCPOXFKXHZHRK-KAPRSBACSA-N
MW705.07 g/mol
LogP6.77
Rot. Bonds4

About methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid

methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid (PubChem CID 71509195) has the molecular formula C32H29ClF4N6O6 and a molecular weight of 705.07 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid
PubChem CID71509195
Molecular FormulaC32H29ClF4N6O6
Molecular Weight705.07 g/mol
Exact Mass704.18
IUPAC Namemethyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28ClFN6O4.C2HF3O2/c1-17-5-3-7-23(36-29(40)19-15-34-38(16-19)26-8-4-6-22(31)27(26)32)25-13-18(11-12-33-25)21-10-9-20(35-30(41)42-2)14-24(21)37-28(17)39;3-2(4,5)1(6)7/h4,6,8-17,23H,3,5,7H2,1-2H3,(H,35,41)(H,36,40)(H,37,39);(H,6,7)/t17-,23+;/m1./s1
InChIKeyWSCPOXFKXHZHRK-KAPRSBACSA-N
XLogP6.77
TPSA164.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.07
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid (CID 71509195) is methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1)c1cc-2ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid?
The InChIKey is WSCPOXFKXHZHRK-KAPRSBACSA-N. The full InChI is InChI=1S/C30H28ClFN6O4.C2HF3O2/c1-17-5-3-7-23(36-29(40)19-15-34-38(16-19)26-8-4-6-22(31)27(26)32)25-13-18(11-12-33-25)21-10-9-20(35-30(41)42-2)14-24(21)37-28(17)39;3-2(4,5)1(6)7/h4,6,8-17,23H,3,5,7H2,1-2H3,(H,35,41)(H,36,40)(H,37,39);(H,6,7)/t17-,23+;/m1./s1.
What are the key properties of methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid?
methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid has a molecular weight of 705.07 g/mol, XLogP of 6.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[[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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71509195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).