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

C23H22F2N6O2S — CID 59525764

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1cc(C(F)c2cccc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)n2)nn1
InChIInChI=1S/C23H22F2N6O2S/c1-23(2,33)12-7-8-13(15(24)9-12)18-10-14(21(26)32)22(34-18)28-19-6-4-5-16(27-19)20(25)17-11-31(3)30-29-17/h4-11,20,33H,1-3H3,(H2,26,32)(H,27,28)
InChIKeyDQUAHCLRZCNHJF-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.21
Rot. Bonds7

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

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525764) has the molecular formula C23H22F2N6O2S and a molecular weight of 484.53 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525764
Molecular FormulaC23H22F2N6O2S
Molecular Weight484.53 g/mol
Exact Mass484.15
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1cc(C(F)c2cccc(Nc3sc(-c4ccc(C(C)(C)O)cc4F)cc3C(N)=O)n2)nn1
InChIInChI=1S/C23H22F2N6O2S/c1-23(2,33)12-7-8-13(15(24)9-12)18-10-14(21(26)32)22(34-18)28-19-6-4-5-16(27-19)20(25)17-11-31(3)30-29-17/h4-11,20,33H,1-3H3,(H2,26,32)(H,27,28)
InChIKeyDQUAHCLRZCNHJF-UHFFFAOYSA-N
XLogP4.21
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525764) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is Cn1cc(C(F)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-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is DQUAHCLRZCNHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2S/c1-23(2,33)12-7-8-13(15(24)9-12)18-10-14(21(26)32)22(34-18)28-19-6-4-5-16(27-19)20(25)17-11-31(3)30-29-17/h4-11,20,33H,1-3H3,(H2,26,32)(H,27,28).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[fluoro-(1-methyltriazol-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).