N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide

C28H31FN8O2S — CID 135245991

IUPACN-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide
SMILESCS(=O)NC1CCN(Cc2ccc(-c3noc(/C(N)=C(\c4ccncc4)N(N)c4ccccc4F)n3)cc2)CC1
InChIInChI=1S/C28H31FN8O2S/c1-40(38)35-22-12-16-36(17-13-22)18-19-6-8-21(9-7-19)27-33-28(39-34-27)25(30)26(20-10-14-32-15-11-20)37(31)24-5-3-2-4-23(24)29/h2-11,14-15,22,35H,12-13,16-18,30-31H2,1H3/b26-25-
InChIKeyUDPVRLBJVKQSMF-QPLCGJKRSA-N
MW562.68 g/mol
LogP3.28
Rot. Bonds9

About N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide

N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide (PubChem CID 135245991) has the molecular formula C28H31FN8O2S and a molecular weight of 562.68 g/mol. Its IUPAC name is N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide
PubChem CID135245991
Molecular FormulaC28H31FN8O2S
Molecular Weight562.68 g/mol
Exact Mass562.23
IUPAC NameN-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide
SMILESCS(=O)NC1CCN(Cc2ccc(-c3noc(/C(N)=C(\c4ccncc4)N(N)c4ccccc4F)n3)cc2)CC1
InChIInChI=1S/C28H31FN8O2S/c1-40(38)35-22-12-16-36(17-13-22)18-19-6-8-21(9-7-19)27-33-28(39-34-27)25(30)26(20-10-14-32-15-11-20)37(31)24-5-3-2-4-23(24)29/h2-11,14-15,22,35H,12-13,16-18,30-31H2,1H3/b26-25-
InChIKeyUDPVRLBJVKQSMF-QPLCGJKRSA-N
XLogP3.28
TPSA139.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide?
The IUPAC name of N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide (CID 135245991) is N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide.
What is the SMILES notation for N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide?
The canonical SMILES for N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide is CS(=O)NC1CCN(Cc2ccc(-c3noc(/C(N)=C(\c4ccncc4)N(N)c4ccccc4F)n3)cc2)CC1.
What is the InChIKey of N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide?
The InChIKey is UDPVRLBJVKQSMF-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H31FN8O2S/c1-40(38)35-22-12-16-36(17-13-22)18-19-6-8-21(9-7-19)27-33-28(39-34-27)25(30)26(20-10-14-32-15-11-20)37(31)24-5-3-2-4-23(24)29/h2-11,14-15,22,35H,12-13,16-18,30-31H2,1H3/b26-25-.
What are the key properties of N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide?
N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide has a molecular weight of 562.68 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[5-[(Z)-1-amino-2-(N-amino-2-fluoroanilino)-2-pyridin-4-ylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfinamide is sourced from PubChem (CID 135245991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).