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

C28H44FN7O4 — CID 170229620

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

N-[2-[[4-[(2R)-2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorocyclohexyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170229620) has the molecular formula C28H44FN7O4 and a molecular weight of 561.70 g/mol. Its IUPAC name is N-[2-[[4-[(2R)-2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorocyclohexyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[(2R)-2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorocyclohexyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 170229620
• Molecular Formula: C28H44FN7O4
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.34
• IUPAC Name: N-[2-[[4-[(2R)-2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorocyclohexyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)NCC(=O)NC1CCC(C[C@@H](NC(=O)C(C)C2CC2)C(=O)N2CCN(C)CC2)CC1F
• InChI: InChI=1S/C28H44FN7O4/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/h9-10,18-23H,4-8,11-17H2,1-3H3,(H,30,39)(H,32,37)(H,33,38)/t18?,19?,21?,22?,23-/m1/s1
• InChIKey: DFKOTVVQHPYPPZ-BNAGTGBWSA-N
• XLogP: 0.95
• 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	561.70
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-[(2R)-2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorocyclohexyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 170229620) is N-[2-[[4-[(2R)-2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorocyclohexyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[2-[[4-[(2R)-2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorocyclohexyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NCC(=O)NC1CCC(C[C@@H](NC(=O)C(C)C2CC2)C(=O)N2CCN(C)CC2)CC1F.

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

The InChIKey is DFKOTVVQHPYPPZ-BNAGTGBWSA-N. The full InChI is InChI=1S/C28H44FN7O4/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/h9-10,18-23H,4-8,11-17H2,1-3H3,(H,30,39)(H,32,37)(H,33,38)/t18?,19?,21?,22?,23-/m1/s1.

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

N-[2-[[4-[(2R)-2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorocyclohexyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 561.70 g/mol, XLogP of 0.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[(2R)-2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorocyclohexyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 170229620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).