(3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide

C31H38F2N6O3S — CID 154927774

IUPAC(3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
SMILES[H]/N=C/C(NC(=O)C[C@@H](c1ccc(F)cc1)c1cc(C)cc(F)c1)=C(\CC)CC[C@H]1CNCCN1S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C31H38F2N6O3S/c1-4-22(7-10-27-18-35-11-12-39(27)43(41,42)28-19-36-38(3)20-28)30(17-34)37-31(40)16-29(23-5-8-25(32)9-6-23)24-13-21(2)14-26(33)15-24/h5-6,8-9,13-15,17,19-20,27,29,34-35H,4,7,10-12,16,18H2,1-3H3,(H,37,40)/b30-22-,34-17+/t27-,29-/m0/s1
InChIKeySEVKBEPJKHXYAN-JRRHANLDSA-N
MW612.75 g/mol
LogP4.40
Rot. Bonds12

About (3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide

(3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide (PubChem CID 154927774) has the molecular formula C31H38F2N6O3S and a molecular weight of 612.75 g/mol. Its IUPAC name is (3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
PubChem CID154927774
Molecular FormulaC31H38F2N6O3S
Molecular Weight612.75 g/mol
Exact Mass612.27
IUPAC Name(3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
SMILES[H]/N=C/C(NC(=O)C[C@@H](c1ccc(F)cc1)c1cc(C)cc(F)c1)=C(\CC)CC[C@H]1CNCCN1S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C31H38F2N6O3S/c1-4-22(7-10-27-18-35-11-12-39(27)43(41,42)28-19-36-38(3)20-28)30(17-34)37-31(40)16-29(23-5-8-25(32)9-6-23)24-13-21(2)14-26(33)15-24/h5-6,8-9,13-15,17,19-20,27,29,34-35H,4,7,10-12,16,18H2,1-3H3,(H,37,40)/b30-22-,34-17+/t27-,29-/m0/s1
InChIKeySEVKBEPJKHXYAN-JRRHANLDSA-N
XLogP4.40
TPSA120.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.75
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide?
The IUPAC name of (3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide (CID 154927774) is (3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide is [H]/N=C/C(NC(=O)C[C@@H](c1ccc(F)cc1)c1cc(C)cc(F)c1)=C(\CC)CC[C@H]1CNCCN1S(=O)(=O)c1cnn(C)c1.
What is the InChIKey of (3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide?
The InChIKey is SEVKBEPJKHXYAN-JRRHANLDSA-N. The full InChI is InChI=1S/C31H38F2N6O3S/c1-4-22(7-10-27-18-35-11-12-39(27)43(41,42)28-19-36-38(3)20-28)30(17-34)37-31(40)16-29(23-5-8-25(32)9-6-23)24-13-21(2)14-26(33)15-24/h5-6,8-9,13-15,17,19-20,27,29,34-35H,4,7,10-12,16,18H2,1-3H3,(H,37,40)/b30-22-,34-17+/t27-,29-/m0/s1.
What are the key properties of (3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide?
(3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide has a molecular weight of 612.75 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-3-ethyl-1-imino-5-[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]pent-2-en-2-yl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 154927774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).