5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C24H25FN6O3S — CID 59525754

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1cc(C(C)(O)c2cccc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)n2)nn1
InChIInChI=1S/C24H25FN6O3S/c1-23(2,33)13-8-9-14(16(25)10-13)17-11-15(21(26)32)22(35-17)28-20-7-5-6-18(27-20)24(3,34)19-12-31(4)30-29-19/h5-12,33-34H,1-4H3,(H2,26,32)(H,27,28)
InChIKeySRGCFXHEEFVINQ-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.40
Rot. Bonds7

About 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525754) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525754
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1cc(C(C)(O)c2cccc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)n2)nn1
InChIInChI=1S/C24H25FN6O3S/c1-23(2,33)13-8-9-14(16(25)10-13)17-11-15(21(26)32)22(35-17)28-20-7-5-6-18(27-20)24(3,34)19-12-31(4)30-29-19/h5-12,33-34H,1-4H3,(H2,26,32)(H,27,28)
InChIKeySRGCFXHEEFVINQ-UHFFFAOYSA-N
XLogP3.40
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525754) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide is Cn1cc(C(C)(O)c2cccc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)n2)nn1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is SRGCFXHEEFVINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-23(2,33)13-8-9-14(16(25)10-13)17-11-15(21(26)32)22(35-17)28-20-7-5-6-18(27-20)24(3,34)19-12-31(4)30-29-19/h5-12,33-34H,1-4H3,(H2,26,32)(H,27,28).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 3.40, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).