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

C28H36F4N6O3 — CID 166470392

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

N-[(2S)-1-[4-[(2S)-1-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470392) has the molecular formula C28H36F4N6O3 and a molecular weight of 580.63 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2S)-1-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[(2S)-1-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 166470392
• Molecular Formula: C28H36F4N6O3
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-[(2S)-1-[4-[(2S)-1-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC(CN)C(F)(F)F)cc1F)C(C1CC1)C1CC1
• InChI: InChI=1S/C28H36F4N6O3/c1-14(2)38-21(10-11-34-38)26(40)37-24(23(16-4-5-16)17-6-7-17)27(41)35-20-9-8-18(12-19(20)29)15(3)25(39)36-22(13-33)28(30,31)32/h8-12,14-17,22-24H,4-7,13,33H2,1-3H3,(H,35,41)(H,36,39)(H,37,40)/t15-,22?,24-/m0/s1
• InChIKey: SUKLNDRIYXJGGE-WLCZJIOKSA-N
• XLogP: 3.89
• TPSA: 131.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[4-[(2S)-1-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470392) is N-[(2S)-1-[4-[(2S)-1-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[4-[(2S)-1-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC(CN)C(F)(F)F)cc1F)C(C1CC1)C1CC1.

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

The InChIKey is SUKLNDRIYXJGGE-WLCZJIOKSA-N. The full InChI is InChI=1S/C28H36F4N6O3/c1-14(2)38-21(10-11-34-38)26(40)37-24(23(16-4-5-16)17-6-7-17)27(41)35-20-9-8-18(12-19(20)29)15(3)25(39)36-22(13-33)28(30,31)32/h8-12,14-17,22-24H,4-7,13,33H2,1-3H3,(H,35,41)(H,36,39)(H,37,40)/t15-,22?,24-/m0/s1.

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

N-[(2S)-1-[4-[(2S)-1-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 580.63 g/mol, XLogP of 3.89, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(2S)-1-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).