methyl N-[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]carbamate

C31H29ClF2N6O4 — CID 78056930

IUPACmethyl N-[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]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ncc1F
InChIInChI=1S/C31H29ClF2N6O4/c1-16-6-4-8-24(38-30(42)21-14-36-40(17(21)2)27-9-5-7-22(32)28(27)34)20-13-25(35-15-23(20)33)19-11-10-18(37-31(43)44-3)12-26(19)39-29(16)41/h5,7,9-16,24H,4,6,8H2,1-3H3,(H,37,43)(H,38,42)(H,39,41)
InChIKeyGQRYHRPQPQXLKL-UHFFFAOYSA-N
MW623.06 g/mol
LogP6.58
Rot. Bonds4

About methyl N-[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]carbamate

methyl N-[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]carbamate (PubChem CID 78056930) has the molecular formula C31H29ClF2N6O4 and a molecular weight of 623.06 g/mol. Its IUPAC name is methyl N-[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]carbamate.

Molecular Properties

Compound Namemethyl N-[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]carbamate
PubChem CID78056930
Molecular FormulaC31H29ClF2N6O4
Molecular Weight623.06 g/mol
Exact Mass622.19
IUPAC Namemethyl N-[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]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ncc1F
InChIInChI=1S/C31H29ClF2N6O4/c1-16-6-4-8-24(38-30(42)21-14-36-40(17(21)2)27-9-5-7-22(32)28(27)34)20-13-25(35-15-23(20)33)19-11-10-18(37-31(43)44-3)12-26(19)39-29(16)41/h5,7,9-16,24H,4,6,8H2,1-3H3,(H,37,43)(H,38,42)(H,39,41)
InChIKeyGQRYHRPQPQXLKL-UHFFFAOYSA-N
XLogP6.58
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[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]carbamate?
The IUPAC name of methyl N-[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]carbamate (CID 78056930) is methyl N-[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]carbamate.
What is the SMILES notation for methyl N-[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]carbamate?
The canonical SMILES for methyl N-[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]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2ncc1F.
What is the InChIKey of methyl N-[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]carbamate?
The InChIKey is GQRYHRPQPQXLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N6O4/c1-16-6-4-8-24(38-30(42)21-14-36-40(17(21)2)27-9-5-7-22(32)28(27)34)20-13-25(35-15-23(20)33)19-11-10-18(37-31(43)44-3)12-26(19)39-29(16)41/h5,7,9-16,24H,4,6,8H2,1-3H3,(H,37,43)(H,38,42)(H,39,41).
What are the key properties of methyl N-[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]carbamate?
methyl N-[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]carbamate has a molecular weight of 623.06 g/mol, XLogP of 6.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[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]carbamate is sourced from PubChem (CID 78056930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).