N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide

C36H50FN7O6 — CID 169160656

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide (PubChem CID 169160656) has the molecular formula C36H50FN7O6 and a molecular weight of 695.84 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
• PubChem CID: 169160656
• Molecular Formula: C36H50FN7O6
• Molecular Weight: 695.84 g/mol
• Exact Mass: 695.38
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCN2CCOCC2)C(C2CC2)C2CC2)c(F)c1
• InChI: InChI=1S/C36H50FN7O6/c1-3-30(45)40-32(36(48)43-16-20-50-21-17-43)23(2)26-8-9-28(27(37)22-26)39-35(47)33(31(24-4-5-24)25-6-7-25)41-34(46)29-10-11-38-44(29)13-12-42-14-18-49-19-15-42/h8-11,22-25,31-33H,3-7,12-21H2,1-2H3,(H,39,47)(H,40,45)(H,41,46)/t23-,32+,33-/m0/s1
• InChIKey: BINBSYACJDDDOK-QRFNJYSKSA-N
• XLogP: 2.38
• TPSA: 147.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.84
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide (CID 169160656) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCN2CCOCC2)C(C2CC2)C2CC2)c(F)c1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide?

The InChIKey is BINBSYACJDDDOK-QRFNJYSKSA-N. The full InChI is InChI=1S/C36H50FN7O6/c1-3-30(45)40-32(36(48)43-16-20-50-21-17-43)23(2)26-8-9-28(27(37)22-26)39-35(47)33(31(24-4-5-24)25-6-7-25)41-34(46)29-10-11-38-44(29)13-12-42-14-18-49-19-15-42/h8-11,22-25,31-33H,3-7,12-21H2,1-2H3,(H,39,47)(H,40,45)(H,41,46)/t23-,32+,33-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide has a molecular weight of 695.84 g/mol, XLogP of 2.38, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 169160656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).