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

C19H16F3N3O2S — CID 59526179

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cc(F)ccn3)s2)c(F)c1
InChIInChI=1S/C19H16F3N3O2S/c1-19(2,27)9-5-12(21)16(13(22)6-9)14-8-11(17(23)26)18(28-14)25-15-7-10(20)3-4-24-15/h3-8,27H,1-2H3,(H2,23,26)(H,24,25)
InChIKeyLEKLMWDYEPLRPQ-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.30
Rot. Bonds5

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide (PubChem CID 59526179) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide
PubChem CID59526179
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cc(F)ccn3)s2)c(F)c1
InChIInChI=1S/C19H16F3N3O2S/c1-19(2,27)9-5-12(21)16(13(22)6-9)14-8-11(17(23)26)18(28-14)25-15-7-10(20)3-4-24-15/h3-8,27H,1-2H3,(H2,23,26)(H,24,25)
InChIKeyLEKLMWDYEPLRPQ-UHFFFAOYSA-N
XLogP4.30
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide (CID 59526179) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cc(F)ccn3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide?
The InChIKey is LEKLMWDYEPLRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-19(2,27)9-5-12(21)16(13(22)6-9)14-8-11(17(23)26)18(28-14)25-15-7-10(20)3-4-24-15/h3-8,27H,1-2H3,(H2,23,26)(H,24,25).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide has a molecular weight of 407.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 59526179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).