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

C38H39ClFN5O5 — CID 24876401

About methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)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-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate (PubChem CID 24876401) has the molecular formula C38H39ClFN5O5 and a molecular weight of 700.21 g/mol. Its IUPAC name is methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
• PubChem CID: 24876401
• Molecular Formula: C38H39ClFN5O5
• Molecular Weight: 700.21 g/mol
• Exact Mass: 699.26
• IUPAC Name: methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
• SMILES: COC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c(Cl)c2=O)c1
• InChI: InChI=1S/C38H39ClFN5O5/c1-22-8-14-29(15-9-22)45-33(19-32(43-45)38(4,5)6)42-37(48)41-20-27-17-28(40)13-12-26(27)21-50-31-16-24(3)44(35(46)34(31)39)30-18-25(36(47)49-7)11-10-23(30)2/h8-19H,20-21H2,1-7H3,(H2,41,42,48)
• InChIKey: YYTAAUSKFLKUEW-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.21
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)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-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate (CID 24876401) is methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)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-c3ccc(C)cc3)c(Cl)c2=O)c1.

What is the InChIKey of methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate?

The InChIKey is YYTAAUSKFLKUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClFN5O5/c1-22-8-14-29(15-9-22)45-33(19-32(43-45)38(4,5)6)42-37(48)41-20-27-17-28(40)13-12-26(27)21-50-31-16-24(3)44(35(46)34(31)39)30-18-25(36(47)49-7)11-10-23(30)2/h8-19H,20-21H2,1-7H3,(H2,41,42,48).

What are the key properties of methyl 3-[4-[[2-[[[3-tert-butyl-1-(4-methylphenyl)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-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate has a molecular weight of 700.21 g/mol, XLogP of 7.73, 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-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-fluorophenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate is sourced from PubChem (CID 24876401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).