N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide

C25H30N6O3 — CID 171654882

About N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide

N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide (PubChem CID 171654882) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide
• PubChem CID: 171654882
• Molecular Formula: C25H30N6O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.24
• IUPAC Name: N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide
• SMILES: Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)C3CC(Nc4ccncc4)C3)cn2)cc1
• InChI: InChI=1S/C25H30N6O3/c1-18-3-5-23(6-4-18)34-12-11-30(2)24(32)17-31-16-22(15-27-31)29-25(33)19-13-21(14-19)28-20-7-9-26-10-8-20/h3-10,15-16,19,21H,11-14,17H2,1-2H3,(H,26,28)(H,29,33)
• InChIKey: WWCQTDDWJLKAQK-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide?

The IUPAC name of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide (CID 171654882) is N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide?

The canonical SMILES for N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide is Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)C3CC(Nc4ccncc4)C3)cn2)cc1.

What is the InChIKey of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide?

The InChIKey is WWCQTDDWJLKAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-18-3-5-23(6-4-18)34-12-11-30(2)24(32)17-31-16-22(15-27-31)29-25(33)19-13-21(14-19)28-20-7-9-26-10-8-20/h3-10,15-16,19,21H,11-14,17H2,1-2H3,(H,26,28)(H,29,33).

What are the key properties of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide?

N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-(pyridin-4-ylamino)cyclobutane-1-carboxamide is sourced from PubChem (CID 171654882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).