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

C28H37F3N6O3 — CID 166470978

About N-[(2S)-1-[4-[(2S)-1-[(3-amino-2,2-difluoropropyl)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-2,2-difluoropropyl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470978) has the molecular formula C28H37F3N6O3 and a molecular weight of 562.64 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2S)-1-[(3-amino-2,2-difluoropropyl)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-2,2-difluoropropyl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 166470978
• Molecular Formula: C28H37F3N6O3
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.29
• IUPAC Name: N-[(2S)-1-[4-[(2S)-1-[(3-amino-2,2-difluoropropyl)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)NCC(F)(F)CN)cc1F)C(C1CC1)C1CC1
• InChI: InChI=1S/C28H37F3N6O3/c1-15(2)37-22(10-11-34-37)26(39)36-24(23(17-4-5-17)18-6-7-18)27(40)35-21-9-8-19(12-20(21)29)16(3)25(38)33-14-28(30,31)13-32/h8-12,15-18,23-24H,4-7,13-14,32H2,1-3H3,(H,33,38)(H,35,40)(H,36,39)/t16-,24-/m0/s1
• InChIKey: XKHJVCPRHPVZNA-FYSMJZIKSA-N
• XLogP: 3.59
• TPSA: 131.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	3.59
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-2,2-difluoropropyl)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-2,2-difluoropropyl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470978) is N-[(2S)-1-[4-[(2S)-1-[(3-amino-2,2-difluoropropyl)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-2,2-difluoropropyl)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-2,2-difluoropropyl)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)NCC(F)(F)CN)cc1F)C(C1CC1)C1CC1.

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

The InChIKey is XKHJVCPRHPVZNA-FYSMJZIKSA-N. The full InChI is InChI=1S/C28H37F3N6O3/c1-15(2)37-22(10-11-34-37)26(39)36-24(23(17-4-5-17)18-6-7-18)27(40)35-21-9-8-19(12-20(21)29)16(3)25(38)33-14-28(30,31)13-32/h8-12,15-18,23-24H,4-7,13-14,32H2,1-3H3,(H,33,38)(H,35,40)(H,36,39)/t16-,24-/m0/s1.

What are the key properties of N-[(2S)-1-[4-[(2S)-1-[(3-amino-2,2-difluoropropyl)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-2,2-difluoropropyl)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 562.64 g/mol, XLogP of 3.59, 13 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-2,2-difluoropropyl)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 166470978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).