methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C31H29Cl2FN6O4 — CID 148907188

IUPACmethyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(Cl)nn1
InChIInChI=1S/C31H29Cl2FN6O4/c1-16-6-4-8-23(36-31(43)21-15-35-40(17(21)2)26-9-5-7-22(32)28(26)34)25-14-20(29(33)39-38-25)19-11-10-18(13-27(41)44-3)12-24(19)37-30(16)42/h5,7,9-12,14-16,23H,4,6,8,13H2,1-3H3,(H,36,43)(H,37,42)/t16-,23+/m1/s1
InChIKeyPHXPXUKPVGDUIJ-MWTRTKDXSA-N
MW639.52 g/mol
LogP6.03
Rot. Bonds5

About methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 148907188) has the molecular formula C31H29Cl2FN6O4 and a molecular weight of 639.52 g/mol. Its IUPAC name is methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
PubChem CID148907188
Molecular FormulaC31H29Cl2FN6O4
Molecular Weight639.52 g/mol
Exact Mass638.16
IUPAC Namemethyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(Cl)nn1
InChIInChI=1S/C31H29Cl2FN6O4/c1-16-6-4-8-23(36-31(43)21-15-35-40(17(21)2)26-9-5-7-22(32)28(26)34)25-14-20(29(33)39-38-25)19-11-10-18(13-27(41)44-3)12-24(19)37-30(16)42/h5,7,9-12,14-16,23H,4,6,8,13H2,1-3H3,(H,36,43)(H,37,42)/t16-,23+/m1/s1
InChIKeyPHXPXUKPVGDUIJ-MWTRTKDXSA-N
XLogP6.03
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.52
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The IUPAC name of methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 148907188) is methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The canonical SMILES for methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(Cl)nn1.
What is the InChIKey of methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The InChIKey is PHXPXUKPVGDUIJ-MWTRTKDXSA-N. The full InChI is InChI=1S/C31H29Cl2FN6O4/c1-16-6-4-8-23(36-31(43)21-15-35-40(17(21)2)26-9-5-7-22(32)28(26)34)25-14-20(29(33)39-38-25)19-11-10-18(13-27(41)44-3)12-24(19)37-30(16)42/h5,7,9-12,14-16,23H,4,6,8,13H2,1-3H3,(H,36,43)(H,37,42)/t16-,23+/m1/s1.
What are the key properties of methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 639.52 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 148907188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).