methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate

C37H36Cl2FN5O5 — CID 24876402

IUPACmethyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3)c(Cl)c2=O)c1
InChIInChI=1S/C37H36Cl2FN5O5/c1-21-10-11-23(35(47)49-6)16-29(21)44-22(2)14-30(33(39)34(44)46)50-20-24-12-13-27(40)15-25(24)19-41-36(48)42-32-18-31(37(3,4)5)43-45(32)28-9-7-8-26(38)17-28/h7-18H,19-20H2,1-6H3,(H2,41,42,48)
InChIKeyBXTQMAPUEKAVBZ-UHFFFAOYSA-N
MW720.63 g/mol
LogP8.07
Rot. Bonds9

About methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate

methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate (PubChem CID 24876402) has the molecular formula C37H36Cl2FN5O5 and a molecular weight of 720.63 g/mol. Its IUPAC name is methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
PubChem CID24876402
Molecular FormulaC37H36Cl2FN5O5
Molecular Weight720.63 g/mol
Exact Mass719.21
IUPAC Namemethyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3)c(Cl)c2=O)c1
InChIInChI=1S/C37H36Cl2FN5O5/c1-21-10-11-23(35(47)49-6)16-29(21)44-22(2)14-30(33(39)34(44)46)50-20-24-12-13-27(40)15-25(24)19-41-36(48)42-32-18-31(37(3,4)5)43-45(32)28-9-7-8-26(38)17-28/h7-18H,19-20H2,1-6H3,(H2,41,42,48)
InChIKeyBXTQMAPUEKAVBZ-UHFFFAOYSA-N
XLogP8.07
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.63
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate (CID 24876402) is methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(Cl)c3)c(Cl)c2=O)c1.
What is the InChIKey of methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate?
The InChIKey is BXTQMAPUEKAVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2FN5O5/c1-21-10-11-23(35(47)49-6)16-29(21)44-22(2)14-30(33(39)34(44)46)50-20-24-12-13-27(40)15-25(24)19-41-36(48)42-32-18-31(37(3,4)5)43-45(32)28-9-7-8-26(38)17-28/h7-18H,19-20H2,1-6H3,(H2,41,42,48).
What are the key properties of methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate?
methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate has a molecular weight of 720.63 g/mol, XLogP of 8.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate is sourced from PubChem (CID 24876402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).