N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C28H38FN7O4 — CID 169160742

About N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 169160742) has the molecular formula C28H38FN7O4 and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 169160742
• Molecular Formula: C28H38FN7O4
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.30
• IUPAC Name: N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)NCC(=O)Nc1ccc(CC(NC(=O)C(C)C2CC2)C(=O)N2CCN(C)CC2)cc1F
• InChI: InChI=1S/C28H38FN7O4/c1-4-36-24(9-10-31-36)27(39)30-17-25(37)32-22-8-5-19(15-21(22)29)16-23(33-26(38)18(2)20-6-7-20)28(40)35-13-11-34(3)12-14-35/h5,8-10,15,18,20,23H,4,6-7,11-14,16-17H2,1-3H3,(H,30,39)(H,32,37)(H,33,38)
• InChIKey: UQDKDQIUKXJDPT-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 169160742) is N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NCC(=O)Nc1ccc(CC(NC(=O)C(C)C2CC2)C(=O)N2CCN(C)CC2)cc1F.

What is the InChIKey of N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is UQDKDQIUKXJDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7O4/c1-4-36-24(9-10-31-36)27(39)30-17-25(37)32-22-8-5-19(15-21(22)29)16-23(33-26(38)18(2)20-6-7-20)28(40)35-13-11-34(3)12-14-35/h5,8-10,15,18,20,23H,4,6-7,11-14,16-17H2,1-3H3,(H,30,39)(H,32,37)(H,33,38).

What are the key properties of N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 1.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 169160742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).