6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide

C30H38F2N8O2S — CID 177235292

IUPAC6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(C(=C/N)/C=N/C2CCN(C)CC2)ncc1C(=O)NC(C)SC(C#CC1CC1)NN
InChIInChI=1S/C30H38F2N8O2S/c1-18(43-28(39-34)7-6-19-4-5-19)38-30(41)24-16-36-25(20(14-33)15-35-21-8-10-40(2)11-9-21)12-22(24)23-13-26(29(31)32)37-17-27(23)42-3/h12-19,21,28-29,39H,4-5,8-11,33-34H2,1-3H3,(H,38,41)/b20-14+,35-15+
InChIKeyVVULTNYSCOXXLO-WHROJXQUSA-N
MW612.75 g/mol
LogP3.57
Rot. Bonds11

About 6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide

6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide (PubChem CID 177235292) has the molecular formula C30H38F2N8O2S and a molecular weight of 612.75 g/mol. Its IUPAC name is 6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide
PubChem CID177235292
Molecular FormulaC30H38F2N8O2S
Molecular Weight612.75 g/mol
Exact Mass612.28
IUPAC Name6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide
SMILESCOc1cnc(C(F)F)cc1-c1cc(C(=C/N)/C=N/C2CCN(C)CC2)ncc1C(=O)NC(C)SC(C#CC1CC1)NN
InChIInChI=1S/C30H38F2N8O2S/c1-18(43-28(39-34)7-6-19-4-5-19)38-30(41)24-16-36-25(20(14-33)15-35-21-8-10-40(2)11-9-21)12-22(24)23-13-26(29(31)32)37-17-27(23)42-3/h12-19,21,28-29,39H,4-5,8-11,33-34H2,1-3H3,(H,38,41)/b20-14+,35-15+
InChIKeyVVULTNYSCOXXLO-WHROJXQUSA-N
XLogP3.57
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.75
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide (CID 177235292) is 6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide is COc1cnc(C(F)F)cc1-c1cc(C(=C/N)/C=N/C2CCN(C)CC2)ncc1C(=O)NC(C)SC(C#CC1CC1)NN.
What is the InChIKey of 6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide?
The InChIKey is VVULTNYSCOXXLO-WHROJXQUSA-N. The full InChI is InChI=1S/C30H38F2N8O2S/c1-18(43-28(39-34)7-6-19-4-5-19)38-30(41)24-16-36-25(20(14-33)15-35-21-8-10-40(2)11-9-21)12-22(24)23-13-26(29(31)32)37-17-27(23)42-3/h12-19,21,28-29,39H,4-5,8-11,33-34H2,1-3H3,(H,38,41)/b20-14+,35-15+.
What are the key properties of 6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide?
6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide has a molecular weight of 612.75 g/mol, XLogP of 3.57, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 177235292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).