N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide

C30H38F2N4O3S — CID 173159273

About N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide

N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide (PubChem CID 173159273) has the molecular formula C30H38F2N4O3S and a molecular weight of 572.72 g/mol. Its IUPAC name is N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide
• PubChem CID: 173159273
• Molecular Formula: C30H38F2N4O3S
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.26
• IUPAC Name: N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide
• SMILES: CCCCS(=O)(=O)C(c1cc(F)cc(F)c1)[C@H](CCNC1(c2cccc(CC)c2)CC1)NC(=O)n1cc(C)cn1
• InChI: InChI=1S/C30H38F2N4O3S/c1-4-6-14-40(38,39)28(23-16-25(31)18-26(32)17-23)27(35-29(37)36-20-21(3)19-34-36)10-13-33-30(11-12-30)24-9-7-8-22(5-2)15-24/h7-9,15-20,27-28,33H,4-6,10-14H2,1-3H3,(H,35,37)/t27-,28?/m0/s1
• InChIKey: KDHVDFAFJHWFRU-MBMZGMDYSA-N
• XLogP: 5.58
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide?

The IUPAC name of N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide (CID 173159273) is N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide?

The canonical SMILES for N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide is CCCCS(=O)(=O)C(c1cc(F)cc(F)c1)[C@H](CCNC1(c2cccc(CC)c2)CC1)NC(=O)n1cc(C)cn1.

What is the InChIKey of N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide?

The InChIKey is KDHVDFAFJHWFRU-MBMZGMDYSA-N. The full InChI is InChI=1S/C30H38F2N4O3S/c1-4-6-14-40(38,39)28(23-16-25(31)18-26(32)17-23)27(35-29(37)36-20-21(3)19-34-36)10-13-33-30(11-12-30)24-9-7-8-22(5-2)15-24/h7-9,15-20,27-28,33H,4-6,10-14H2,1-3H3,(H,35,37)/t27-,28?/m0/s1.

What are the key properties of N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide?

N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide has a molecular weight of 572.72 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-butylsulfonyl-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-yl]-4-methylpyrazole-1-carboxamide is sourced from PubChem (CID 173159273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).