N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C34H46FN7O4 — CID 169160700

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 169160700) has the molecular formula C34H46FN7O4 and a molecular weight of 635.79 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-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-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 169160700
• Molecular Formula: C34H46FN7O4
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.36
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1C[C@H]2C[C@@H]1CN2C)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C(C2CC2)C2CC2)c(F)c1
• InChI: InChI=1S/C34H46FN7O4/c1-5-28(43)38-30(34(46)41-18-23-16-24(41)17-40(23)4)19(3)22-11-12-26(25(35)15-22)37-33(45)31(29(20-7-8-20)21-9-10-21)39-32(44)27-13-14-36-42(27)6-2/h11-15,19-21,23-24,29-31H,5-10,16-18H2,1-4H3,(H,37,45)(H,38,43)(H,39,44)/t19-,23+,24+,30+,31-/m0/s1
• InChIKey: FBFSRZYCIOTKNH-FOVNITKSSA-N
• XLogP: 3.13
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-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-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 169160700) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-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-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-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-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1C[C@H]2C[C@@H]1CN2C)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C(C2CC2)C2CC2)c(F)c1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is FBFSRZYCIOTKNH-FOVNITKSSA-N. The full InChI is InChI=1S/C34H46FN7O4/c1-5-28(43)38-30(34(46)41-18-23-16-24(41)17-40(23)4)19(3)22-11-12-26(25(35)15-22)37-33(45)31(29(20-7-8-20)21-9-10-21)39-32(44)27-13-14-36-42(27)6-2/h11-15,19-21,23-24,29-31H,5-10,16-18H2,1-4H3,(H,37,45)(H,38,43)(H,39,44)/t19-,23+,24+,30+,31-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 635.79 g/mol, XLogP of 3.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 169160700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).