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

C38H39ClFN5O6 — CID 24876403

IUPACmethyl 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)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(OC)c3)c(Cl)c2=O)c1
InChIInChI=1S/C38H39ClFN5O6/c1-22-11-12-24(36(47)50-7)17-30(22)44-23(2)15-31(34(39)35(44)46)51-21-25-13-14-27(40)16-26(25)20-41-37(48)42-33-19-32(38(3,4)5)43-45(33)28-9-8-10-29(18-28)49-6/h8-19H,20-21H2,1-7H3,(H2,41,42,48)
InChIKeyASBXWTFKNVQQTJ-UHFFFAOYSA-N
MW716.21 g/mol
LogP7.43
Rot. Bonds10

About methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)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-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate (PubChem CID 24876403) has the molecular formula C38H39ClFN5O6 and a molecular weight of 716.21 g/mol. Its IUPAC name is methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)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-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
PubChem CID24876403
Molecular FormulaC38H39ClFN5O6
Molecular Weight716.21 g/mol
Exact Mass715.26
IUPAC Namemethyl 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)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(OC)c3)c(Cl)c2=O)c1
InChIInChI=1S/C38H39ClFN5O6/c1-22-11-12-24(36(47)50-7)17-30(22)44-23(2)15-31(34(39)35(44)46)51-21-25-13-14-27(40)16-26(25)20-41-37(48)42-33-19-32(38(3,4)5)43-45(33)28-9-8-10-29(18-28)49-6/h8-19H,20-21H2,1-7H3,(H2,41,42,48)
InChIKeyASBXWTFKNVQQTJ-UHFFFAOYSA-N
XLogP7.43
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.21
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate (CID 24876403) is methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)c3)c(Cl)c2=O)c1.
What is the InChIKey of methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate?
The InChIKey is ASBXWTFKNVQQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClFN5O6/c1-22-11-12-24(36(47)50-7)17-30(22)44-23(2)15-31(34(39)35(44)46)51-21-25-13-14-27(40)16-26(25)20-41-37(48)42-33-19-32(38(3,4)5)43-45(33)28-9-8-10-29(18-28)49-6/h8-19H,20-21H2,1-7H3,(H2,41,42,48).
What are the key properties of methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)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-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate has a molecular weight of 716.21 g/mol, XLogP of 7.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate is sourced from PubChem (CID 24876403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).