N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C35H51FN8O4 — CID 154677296

About N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 154677296) has the molecular formula C35H51FN8O4 and a molecular weight of 666.84 g/mol. Its IUPAC name is N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 154677296
• Molecular Formula: C35H51FN8O4
• Molecular Weight: 666.84 g/mol
• Exact Mass: 666.40
• IUPAC Name: N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@@](C)(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
• InChI: InChI=1S/C35H51FN8O4/c1-22(2)44-29(15-16-37-44)31(45)41-35(4,25-9-7-6-8-10-25)33(47)39-28-14-11-24(21-27(28)36)23(3)30(40-34(48)38-26-12-13-26)32(46)43-19-17-42(5)18-20-43/h11,14-16,21-23,25-26,30H,6-10,12-13,17-20H2,1-5H3,(H,39,47)(H,41,45)(H2,38,40,48)/t23-,30+,35+/m0/s1
• InChIKey: KOXSKDJURHYITJ-JHXBJEAWSA-N
• XLogP: 4.02
• TPSA: 140.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 154677296) is N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@@](C)(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.

What is the InChIKey of N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is KOXSKDJURHYITJ-JHXBJEAWSA-N. The full InChI is InChI=1S/C35H51FN8O4/c1-22(2)44-29(15-16-37-44)31(45)41-35(4,25-9-7-6-8-10-25)33(47)39-28-14-11-24(21-27(28)36)23(3)30(40-34(48)38-26-12-13-26)32(46)43-19-17-42(5)18-20-43/h11,14-16,21-23,25-26,30H,6-10,12-13,17-20H2,1-5H3,(H,39,47)(H,41,45)(H2,38,40,48)/t23-,30+,35+/m0/s1.

What are the key properties of N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 666.84 g/mol, XLogP of 4.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 154677296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).