4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C36H42F3N5O7S — CID 10153636

IUPAC4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2[nH]c(C)c(C(C)=O)c2C#N)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H41N5O5S.C2HF3O2/c1-5-39(31(41)21-25-11-13-28(14-12-25)45(4,43)44)27-15-18-38(19-16-27)20-17-30(26-9-7-6-8-10-26)37-34(42)33-29(22-35)32(24(3)40)23(2)36-33;3-2(4,5)1(6)7/h6-14,27,30,36H,5,15-21H2,1-4H3,(H,37,42);(H,6,7)/t30-;/m0./s1
InChIKeyIVHKNSQLTGMEGU-CZCBIWLKSA-N
MW745.82 g/mol
LogP4.85
Rot. Bonds12

About 4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 10153636) has the molecular formula C36H42F3N5O7S and a molecular weight of 745.82 g/mol. Its IUPAC name is 4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID10153636
Molecular FormulaC36H42F3N5O7S
Molecular Weight745.82 g/mol
Exact Mass745.28
IUPAC Name4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2[nH]c(C)c(C(C)=O)c2C#N)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H41N5O5S.C2HF3O2/c1-5-39(31(41)21-25-11-13-28(14-12-25)45(4,43)44)27-15-18-38(19-16-27)20-17-30(26-9-7-6-8-10-26)37-34(42)33-29(22-35)32(24(3)40)23(2)36-33;3-2(4,5)1(6)7/h6-14,27,30,36H,5,15-21H2,1-4H3,(H,37,42);(H,6,7)/t30-;/m0./s1
InChIKeyIVHKNSQLTGMEGU-CZCBIWLKSA-N
XLogP4.85
TPSA180.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.82
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 10153636) is 4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2[nH]c(C)c(C(C)=O)c2C#N)c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IVHKNSQLTGMEGU-CZCBIWLKSA-N. The full InChI is InChI=1S/C34H41N5O5S.C2HF3O2/c1-5-39(31(41)21-25-11-13-28(14-12-25)45(4,43)44)27-15-18-38(19-16-27)20-17-30(26-9-7-6-8-10-26)37-34(42)33-29(22-35)32(24(3)40)23(2)36-33;3-2(4,5)1(6)7/h6-14,27,30,36H,5,15-21H2,1-4H3,(H,37,42);(H,6,7)/t30-;/m0./s1.
What are the key properties of 4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 745.82 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-cyano-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10153636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).