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

C32H31ClFN5O4 — CID 147048045

IUPACmethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[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)c1cncc-2c1
InChIInChI=1S/C32H31ClFN5O4/c1-18-6-4-8-26(37-32(42)24-17-36-39(19(24)2)28-9-5-7-25(33)30(28)34)22-14-21(15-35-16-22)23-11-10-20(13-29(40)43-3)12-27(23)38-31(18)41/h5,7,9-12,14-18,26H,4,6,8,13H2,1-3H3,(H,37,42)(H,38,41)/t18-,26+/m1/s1
InChIKeyBATMHKUPQATHNE-DWXRJYCRSA-N
MW604.08 g/mol
LogP5.98
Rot. Bonds5

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

methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 147048045) has the molecular formula C32H31ClFN5O4 and a molecular weight of 604.08 g/mol. Its IUPAC name is methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[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)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
PubChem CID147048045
Molecular FormulaC32H31ClFN5O4
Molecular Weight604.08 g/mol
Exact Mass603.20
IUPAC Namemethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[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)c1cncc-2c1
InChIInChI=1S/C32H31ClFN5O4/c1-18-6-4-8-26(37-32(42)24-17-36-39(19(24)2)28-9-5-7-25(33)30(28)34)22-14-21(15-35-16-22)23-11-10-20(13-29(40)43-3)12-27(23)38-31(18)41/h5,7,9-12,14-18,26H,4,6,8,13H2,1-3H3,(H,37,42)(H,38,41)/t18-,26+/m1/s1
InChIKeyBATMHKUPQATHNE-DWXRJYCRSA-N
XLogP5.98
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.08
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[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)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[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)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 147048045) is methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[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)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[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)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[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)c1cncc-2c1.
What is the InChIKey of methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The InChIKey is BATMHKUPQATHNE-DWXRJYCRSA-N. The full InChI is InChI=1S/C32H31ClFN5O4/c1-18-6-4-8-26(37-32(42)24-17-36-39(19(24)2)28-9-5-7-25(33)30(28)34)22-14-21(15-35-16-22)23-11-10-20(13-29(40)43-3)12-27(23)38-31(18)41/h5,7,9-12,14-18,26H,4,6,8,13H2,1-3H3,(H,37,42)(H,38,41)/t18-,26+/m1/s1.
What are the key properties of methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 604.08 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 147048045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).