N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C34H47F2N7O5 — CID 169160625

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 169160625) has the molecular formula C34H47F2N7O5 and a molecular weight of 671.79 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 169160625
• Molecular Formula: C34H47F2N7O5
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.36
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)COC)C(=O)N2CCN(C)[C@@H](CF)C2)cc1F)C(C1CC1)C1CC1
• InChI: InChI=1S/C34H47F2N7O5/c1-5-43-27(12-13-37-43)32(45)40-31(29(21-6-7-21)22-8-9-22)33(46)38-26-11-10-23(16-25(26)36)20(2)30(39-28(44)19-48-4)34(47)42-15-14-41(3)24(17-35)18-42/h10-13,16,20-22,24,29-31H,5-9,14-15,17-19H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)/t20-,24-,30+,31-/m0/s1
• InChIKey: IBIGTIRCIUOFPH-GKEOVUKLSA-N
• XLogP: 2.56
• TPSA: 137.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 169160625) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)COC)C(=O)N2CCN(C)[C@@H](CF)C2)cc1F)C(C1CC1)C1CC1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is IBIGTIRCIUOFPH-GKEOVUKLSA-N. The full InChI is InChI=1S/C34H47F2N7O5/c1-5-43-27(12-13-37-43)32(45)40-31(29(21-6-7-21)22-8-9-22)33(46)38-26-11-10-23(16-25(26)36)20(2)30(39-28(44)19-48-4)34(47)42-15-14-41(3)24(17-35)18-42/h10-13,16,20-22,24,29-31H,5-9,14-15,17-19H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)/t20-,24-,30+,31-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 671.79 g/mol, XLogP of 2.56, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]-3-[(2-methoxyacetyl)amino]-4-oxobutan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 169160625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).