5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

C23H22F2N6O2S — CID 59525928

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1Cn1nccn1
InChIInChI=1S/C23H22F2N6O2S/c1-12-13(11-31-27-6-7-28-31)4-5-19(29-12)30-22-15(21(26)32)10-18(34-22)20-16(24)8-14(9-17(20)25)23(2,3)33/h4-10,33H,11H2,1-3H3,(H2,26,32)(H,29,30)
InChIKeyWCEMBZAYVFYNBS-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.11
Rot. Bonds7

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525928) has the molecular formula C23H22F2N6O2S and a molecular weight of 484.53 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525928
Molecular FormulaC23H22F2N6O2S
Molecular Weight484.53 g/mol
Exact Mass484.15
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1Cn1nccn1
InChIInChI=1S/C23H22F2N6O2S/c1-12-13(11-31-27-6-7-28-31)4-5-19(29-12)30-22-15(21(26)32)10-18(34-22)20-16(24)8-14(9-17(20)25)23(2,3)33/h4-10,33H,11H2,1-3H3,(H2,26,32)(H,29,30)
InChIKeyWCEMBZAYVFYNBS-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525928) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is Cc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1Cn1nccn1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is WCEMBZAYVFYNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2S/c1-12-13(11-31-27-6-7-28-31)4-5-19(29-12)30-22-15(21(26)32)10-18(34-22)20-16(24)8-14(9-17(20)25)23(2,3)33/h4-10,33H,11H2,1-3H3,(H2,26,32)(H,29,30).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).