2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

C24H21FN4O4S2 — CID 66717323

IUPAC2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(NCc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H21FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)24(20-2-1-3-21(29-20)27-15-22(30)31)28-14-16-4-6-17(7-5-16)23-26-12-13-34-23/h1-13,24,28H,14-15H2,(H,27,29)(H,30,31)
InChIKeyFDPCOHNOTYXJIJ-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.10
Rot. Bonds10

About 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717323) has the molecular formula C24H21FN4O4S2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717323
Molecular FormulaC24H21FN4O4S2
Molecular Weight512.59 g/mol
Exact Mass512.10
IUPAC Name2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(NCc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H21FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)24(20-2-1-3-21(29-20)27-15-22(30)31)28-14-16-4-6-17(7-5-16)23-26-12-13-34-23/h1-13,24,28H,14-15H2,(H,27,29)(H,30,31)
InChIKeyFDPCOHNOTYXJIJ-UHFFFAOYSA-N
XLogP4.10
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 66717323) is 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(C(NCc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is FDPCOHNOTYXJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S2/c25-18-8-10-19(11-9-18)35(32,33)24(20-2-1-3-21(29-20)27-15-22(30)31)28-14-16-4-6-17(7-5-16)23-26-12-13-34-23/h1-13,24,28H,14-15H2,(H,27,29)(H,30,31).
What are the key properties of 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 512.59 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-fluorophenyl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).