N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

C31H38F5N5O5S — CID 10122712

About N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (PubChem CID 10122712) has the molecular formula C31H38F5N5O5S and a molecular weight of 687.73 g/mol. Its IUPAC name is N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
• PubChem CID: 10122712
• Molecular Formula: C31H38F5N5O5S
• Molecular Weight: 687.73 g/mol
• Exact Mass: 687.25
• IUPAC Name: N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)c1cn[nH]c1C(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C31H38F5N5O5S/c1-3-5-9-47(45,46)18-26(40-29(43)24-16-38-41-28(24)31(34,35)36)30(44)39-25(13-21-11-22(32)14-23(33)12-21)27(42)17-37-15-20-8-6-7-19(4-2)10-20/h6-8,10-12,14,16,25-27,37,42H,3-5,9,13,15,17-18H2,1-2H3,(H,38,41)(H,39,44)(H,40,43)/t25-,26+,27+/m0/s1
• InChIKey: BNFZKPVJORSLNC-OYUWMTPXSA-N
• XLogP: 3.46
• TPSA: 153.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.73
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?

The IUPAC name of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (CID 10122712) is N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?

The canonical SMILES for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is CCCCS(=O)(=O)C[C@@H](NC(=O)c1cn[nH]c1C(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?

The InChIKey is BNFZKPVJORSLNC-OYUWMTPXSA-N. The full InChI is InChI=1S/C31H38F5N5O5S/c1-3-5-9-47(45,46)18-26(40-29(43)24-16-38-41-28(24)31(34,35)36)30(44)39-25(13-21-11-22(32)14-23(33)12-21)27(42)17-37-15-20-8-6-7-19(4-2)10-20/h6-8,10-12,14,16,25-27,37,42H,3-5,9,13,15,17-18H2,1-2H3,(H,38,41)(H,39,44)(H,40,43)/t25-,26+,27+/m0/s1.

What are the key properties of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?

N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 687.73 g/mol, XLogP of 3.46, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 10122712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).