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

C29H36F2N8O2S — CID 178081393

IUPAC6-[(E)-1-amino-3-piperidin-4-yliminoprop-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/C2CCNCC2)ncc1C(=O)NC(C)SC(C#CC1CC1)NN
InChIInChI=1S/C29H36F2N8O2S/c1-17(42-27(39-33)6-5-18-3-4-18)38-29(40)23-15-36-24(19(13-32)14-35-20-7-9-34-10-8-20)11-21(23)22-12-25(28(30)31)37-16-26(22)41-2/h11-18,20,27-28,34,39H,3-4,7-10,32-33H2,1-2H3,(H,38,40)/b19-13+,35-14+
InChIKeyMFRHVCJWFBAEMI-MMFDDSEISA-N
MW598.72 g/mol
LogP3.22
Rot. Bonds11

About 6-[(E)-1-amino-3-piperidin-4-yliminoprop-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-piperidin-4-yliminoprop-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 178081393) has the molecular formula C29H36F2N8O2S and a molecular weight of 598.72 g/mol. Its IUPAC name is 6-[(E)-1-amino-3-piperidin-4-yliminoprop-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-piperidin-4-yliminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide
PubChem CID178081393
Molecular FormulaC29H36F2N8O2S
Molecular Weight598.72 g/mol
Exact Mass598.26
IUPAC Name6-[(E)-1-amino-3-piperidin-4-yliminoprop-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/C2CCNCC2)ncc1C(=O)NC(C)SC(C#CC1CC1)NN
InChIInChI=1S/C29H36F2N8O2S/c1-17(42-27(39-33)6-5-18-3-4-18)38-29(40)23-15-36-24(19(13-32)14-35-20-7-9-34-10-8-20)11-21(23)22-12-25(28(30)31)37-16-26(22)41-2/h11-18,20,27-28,34,39H,3-4,7-10,32-33H2,1-2H3,(H,38,40)/b19-13+,35-14+
InChIKeyMFRHVCJWFBAEMI-MMFDDSEISA-N
XLogP3.22
TPSA152.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.72
LogP ≤ 53.22
H-Bond Donors ≤ 55
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'}

Analyze 6-[(E)-1-amino-3-piperidin-4-yliminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-amino-3-piperidin-4-yliminoprop-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-piperidin-4-yliminoprop-1-en-2-yl]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]pyridine-3-carboxamide (CID 178081393) is 6-[(E)-1-amino-3-piperidin-4-yliminoprop-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-piperidin-4-yliminoprop-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-piperidin-4-yliminoprop-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/C2CCNCC2)ncc1C(=O)NC(C)SC(C#CC1CC1)NN.
What is the InChIKey of 6-[(E)-1-amino-3-piperidin-4-yliminoprop-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 MFRHVCJWFBAEMI-MMFDDSEISA-N. The full InChI is InChI=1S/C29H36F2N8O2S/c1-17(42-27(39-33)6-5-18-3-4-18)38-29(40)23-15-36-24(19(13-32)14-35-20-7-9-34-10-8-20)11-21(23)22-12-25(28(30)31)37-16-26(22)41-2/h11-18,20,27-28,34,39H,3-4,7-10,32-33H2,1-2H3,(H,38,40)/b19-13+,35-14+.
What are the key properties of 6-[(E)-1-amino-3-piperidin-4-yliminoprop-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-piperidin-4-yliminoprop-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 598.72 g/mol, XLogP of 3.22, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-amino-3-piperidin-4-yliminoprop-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 178081393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).