N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C28H35F4N5O3 — CID 167305886

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167305886) has the molecular formula C28H35F4N5O3 and a molecular weight of 565.61 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 167305886
• Molecular Formula: C28H35F4N5O3
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.27
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C(=O)N[C@@H](C)C(F)(F)F)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)c(F)c1
• InChI: InChI=1S/C28H35F4N5O3/c1-14(2)37-22(11-12-33-37)26(39)36-24(23(17-5-6-17)18-7-8-18)27(40)35-21-10-9-19(13-20(21)29)15(3)25(38)34-16(4)28(30,31)32/h9-18,23-24H,5-8H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)/t15?,16-,24-/m0/s1
• InChIKey: MYHPDWYMJDVMEP-IAOGWNOASA-N
• XLogP: 4.95
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 167305886) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C(=O)N[C@@H](C)C(F)(F)F)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)c(F)c1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is MYHPDWYMJDVMEP-IAOGWNOASA-N. The full InChI is InChI=1S/C28H35F4N5O3/c1-14(2)37-22(11-12-33-37)26(39)36-24(23(17-5-6-17)18-7-8-18)27(40)35-21-10-9-19(13-20(21)29)15(3)25(38)34-16(4)28(30,31)32/h9-18,23-24H,5-8H2,1-4H3,(H,34,38)(H,35,40)(H,36,39)/t15?,16-,24-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167305886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).