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

C23H21F2N5O2S — CID 44608312

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(Cn4nccn4)cc3)s2)c(F)c1
InChIInChI=1S/C23H21F2N5O2S/c1-23(2,32)14-9-17(24)20(18(25)10-14)19-11-16(21(26)31)22(33-19)29-15-5-3-13(4-6-15)12-30-27-7-8-28-30/h3-11,29,32H,12H2,1-2H3,(H2,26,31)
InChIKeyRSVYYRHYGORMEL-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.40
Rot. Bonds7

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide (PubChem CID 44608312) has the molecular formula C23H21F2N5O2S and a molecular weight of 469.52 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide
PubChem CID44608312
Molecular FormulaC23H21F2N5O2S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(Cn4nccn4)cc3)s2)c(F)c1
InChIInChI=1S/C23H21F2N5O2S/c1-23(2,32)14-9-17(24)20(18(25)10-14)19-11-16(21(26)31)22(33-19)29-15-5-3-13(4-6-15)12-30-27-7-8-28-30/h3-11,29,32H,12H2,1-2H3,(H2,26,31)
InChIKeyRSVYYRHYGORMEL-UHFFFAOYSA-N
XLogP4.40
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
methyl N-[[4-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]phenyl]methyl]carbamate
CID 58256460
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]anilino]thiophene-3-carboxamide
CID 44608156
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59526073
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide
CID 59526402
2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid
CID 67083788
[1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazol-4-yl]methylcarbamic acid
CID 70869705
N-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]pyrimidine-2-carboxamide
CID 70869781
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(1,2,3-triazacyclopenta-3,4-dien-1-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 176528108
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide
CID 44555293
5-[2,6-difluoro-4-(2-hydroxypropyl)phenyl]-2-[4-(morpholin-4-ylmethyl)anilino]thiophene-3-carboxamide
CID 67083877
2-amino-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide;methylcarbamic acid
CID 157190050

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide (CID 44608312) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(Cn4nccn4)cc3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide?
The InChIKey is RSVYYRHYGORMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2S/c1-23(2,32)14-9-17(24)20(18(25)10-14)19-11-16(21(26)31)22(33-19)29-15-5-3-13(4-6-15)12-30-27-7-8-28-30/h3-11,29,32H,12H2,1-2H3,(H2,26,31).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide is sourced from PubChem (CID 44608312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).