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]-N,4-dimethylbenzamide

C38H40ClFN6O5 — CID 24876718

About 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]-N,4-dimethylbenzamide

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]-N,4-dimethylbenzamide (PubChem CID 24876718) has the molecular formula C38H40ClFN6O5 and a molecular weight of 715.23 g/mol. Its IUPAC name is 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]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 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]-N,4-dimethylbenzamide
• PubChem CID: 24876718
• Molecular Formula: C38H40ClFN6O5
• Molecular Weight: 715.23 g/mol
• Exact Mass: 714.27
• IUPAC Name: 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]-N,4-dimethylbenzamide
• SMILES: CNC(=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
• InChI: InChI=1S/C38H40ClFN6O5/c1-22-11-12-24(35(47)41-6)17-30(22)45-23(2)15-31(34(39)36(45)48)51-21-25-13-14-27(40)16-26(25)20-42-37(49)43-33-19-32(38(3,4)5)44-46(33)28-9-8-10-29(18-28)50-7/h8-19H,20-21H2,1-7H3,(H,41,47)(H2,42,43,49)
• InChIKey: MMZJHBBHZWDTBJ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 128.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.23
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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]-N,4-dimethylbenzamide?

The IUPAC name of 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]-N,4-dimethylbenzamide (CID 24876718) is 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]-N,4-dimethylbenzamide.

What is the SMILES notation for 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]-N,4-dimethylbenzamide?

The canonical SMILES for 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]-N,4-dimethylbenzamide is CNC(=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 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]-N,4-dimethylbenzamide?

The InChIKey is MMZJHBBHZWDTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClFN6O5/c1-22-11-12-24(35(47)41-6)17-30(22)45-23(2)15-31(34(39)36(45)48)51-21-25-13-14-27(40)16-26(25)20-42-37(49)43-33-19-32(38(3,4)5)44-46(33)28-9-8-10-29(18-28)50-7/h8-19H,20-21H2,1-7H3,(H,41,47)(H2,42,43,49).

What are the key properties of 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]-N,4-dimethylbenzamide?

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]-N,4-dimethylbenzamide has a molecular weight of 715.23 g/mol, XLogP of 7.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N,4-dimethylbenzamide is sourced from PubChem (CID 24876718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).