N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide

C26H25F2N7O4S — CID 178081243

IUPACN-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide
SMILES[H]/N=C/C(=C\C(=O)Nc1cc(-c2cc(C(F)F)ncc2OC)c(C(=O)NC2=NN(C)C(C#CC3CC3)S2)cn1)OC
InChIInChI=1S/C26H25F2N7O4S/c1-35-23(7-6-14-4-5-14)40-26(34-35)33-25(37)18-12-31-21(32-22(36)8-15(11-29)38-2)10-16(18)17-9-19(24(27)28)30-13-20(17)39-3/h8-14,23-24,29H,4-5H2,1-3H3,(H,31,32,36)(H,33,34,37)/b15-8+,29-11+
InChIKeyAGOSRMRLOKCCNI-WHAXTZCBSA-N
MW569.59 g/mol
LogP3.63
Rot. Bonds8

About N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide

N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide (PubChem CID 178081243) has the molecular formula C26H25F2N7O4S and a molecular weight of 569.59 g/mol. Its IUPAC name is N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide
PubChem CID178081243
Molecular FormulaC26H25F2N7O4S
Molecular Weight569.59 g/mol
Exact Mass569.17
IUPAC NameN-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide
SMILES[H]/N=C/C(=C\C(=O)Nc1cc(-c2cc(C(F)F)ncc2OC)c(C(=O)NC2=NN(C)C(C#CC3CC3)S2)cn1)OC
InChIInChI=1S/C26H25F2N7O4S/c1-35-23(7-6-14-4-5-14)40-26(34-35)33-25(37)18-12-31-21(32-22(36)8-15(11-29)38-2)10-16(18)17-9-19(24(27)28)30-13-20(17)39-3/h8-14,23-24,29H,4-5H2,1-3H3,(H,31,32,36)(H,33,34,37)/b15-8+,29-11+
InChIKeyAGOSRMRLOKCCNI-WHAXTZCBSA-N
XLogP3.63
TPSA141.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide (CID 178081243) is N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide is [H]/N=C/C(=C\C(=O)Nc1cc(-c2cc(C(F)F)ncc2OC)c(C(=O)NC2=NN(C)C(C#CC3CC3)S2)cn1)OC.
What is the InChIKey of N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide?
The InChIKey is AGOSRMRLOKCCNI-WHAXTZCBSA-N. The full InChI is InChI=1S/C26H25F2N7O4S/c1-35-23(7-6-14-4-5-14)40-26(34-35)33-25(37)18-12-31-21(32-22(36)8-15(11-29)38-2)10-16(18)17-9-19(24(27)28)30-13-20(17)39-3/h8-14,23-24,29H,4-5H2,1-3H3,(H,31,32,36)(H,33,34,37)/b15-8+,29-11+.
What are the key properties of N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide?
N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclopropylethynyl)-3-methyl-2H-1,3,4-thiadiazol-5-yl]-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[[(E)-4-imino-3-methoxybut-2-enoyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 178081243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).