(Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide

C17H21F4N5O5S — CID 88667911

IUPAC(Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide
SMILESNC(=O)CCCSc1cccc(N/C(N)=N/CC(F)(F)C(F)F)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H17F4N5OS.C4H4O4/c14-11(15)13(16,17)7-20-12(19)22-9-4-1-5-10(21-9)24-6-2-3-8(18)23;5-3(6)1-2-4(7)8/h1,4-5,11H,2-3,6-7H2,(H2,18,23)(H3,19,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMKKCSRUQVWSKAW-BTJKTKAUSA-N
MW483.44 g/mol
LogP1.78
Rot. Bonds11

About (Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide

(Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide (PubChem CID 88667911) has the molecular formula C17H21F4N5O5S and a molecular weight of 483.44 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide
PubChem CID88667911
Molecular FormulaC17H21F4N5O5S
Molecular Weight483.44 g/mol
Exact Mass483.12
IUPAC Name(Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide
SMILESNC(=O)CCCSc1cccc(N/C(N)=N/CC(F)(F)C(F)F)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H17F4N5OS.C4H4O4/c14-11(15)13(16,17)7-20-12(19)22-9-4-1-5-10(21-9)24-6-2-3-8(18)23;5-3(6)1-2-4(7)8/h1,4-5,11H,2-3,6-7H2,(H2,18,23)(H3,19,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMKKCSRUQVWSKAW-BTJKTKAUSA-N
XLogP1.78
TPSA180.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide?
The IUPAC name of (Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide (CID 88667911) is (Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide?
The canonical SMILES for (Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide is NC(=O)CCCSc1cccc(N/C(N)=N/CC(F)(F)C(F)F)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide?
The InChIKey is MKKCSRUQVWSKAW-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H17F4N5OS.C4H4O4/c14-11(15)13(16,17)7-20-12(19)22-9-4-1-5-10(21-9)24-6-2-3-8(18)23;5-3(6)1-2-4(7)8/h1,4-5,11H,2-3,6-7H2,(H2,18,23)(H3,19,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide?
(Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide has a molecular weight of 483.44 g/mol, XLogP of 1.78, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-[[6-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-2-pyridinyl]sulfanyl]butanamide is sourced from PubChem (CID 88667911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).