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

C32H30ClF2N5O4 — CID 149296383

IUPACmethyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ncc1F
InChIInChI=1S/C32H30ClF2N5O4/c1-17-6-4-8-25(38-32(43)22-15-37-40(18(22)2)28-9-5-7-23(33)30(28)35)21-14-26(36-16-24(21)34)20-11-10-19(13-29(41)44-3)12-27(20)39-31(17)42/h5,7,9-12,14-17,25H,4,6,8,13H2,1-3H3,(H,38,43)(H,39,42)/t17-,25-/m0/s1
InChIKeyXVWGDJTXKRGUBG-GKVSMKOHSA-N
MW622.07 g/mol
LogP6.12
Rot. Bonds5

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

methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate (PubChem CID 149296383) has the molecular formula C32H30ClF2N5O4 and a molecular weight of 622.07 g/mol. Its IUPAC name is methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
PubChem CID149296383
Molecular FormulaC32H30ClF2N5O4
Molecular Weight622.07 g/mol
Exact Mass621.20
IUPAC Namemethyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ncc1F
InChIInChI=1S/C32H30ClF2N5O4/c1-17-6-4-8-25(38-32(43)22-15-37-40(18(22)2)28-9-5-7-23(33)30(28)35)21-14-26(36-16-24(21)34)20-11-10-19(13-29(41)44-3)12-27(20)39-31(17)42/h5,7,9-12,14-17,25H,4,6,8,13H2,1-3H3,(H,38,43)(H,39,42)/t17-,25-/m0/s1
InChIKeyXVWGDJTXKRGUBG-GKVSMKOHSA-N
XLogP6.12
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.07
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
The IUPAC name of methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate (CID 149296383) is methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
The canonical SMILES for methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-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-2ncc1F.
What is the InChIKey of methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
The InChIKey is XVWGDJTXKRGUBG-GKVSMKOHSA-N. The full InChI is InChI=1S/C32H30ClF2N5O4/c1-17-6-4-8-25(38-32(43)22-15-37-40(18(22)2)28-9-5-7-23(33)30(28)35)21-14-26(36-16-24(21)34)20-11-10-19(13-29(41)44-3)12-27(20)39-31(17)42/h5,7,9-12,14-17,25H,4,6,8,13H2,1-3H3,(H,38,43)(H,39,42)/t17-,25-/m0/s1.
What are the key properties of methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate?
methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate has a molecular weight of 622.07 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate is sourced from PubChem (CID 149296383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).