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

C24H22F2N4O2S — CID 70842592

IUPAC2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide
SMILESCC(C)(O)c1cc(F)c(C2CC(C(N)=O)=C(Nc3cccc(-c4cccnc4)n3)S2)c(F)c1
InChIInChI=1S/C24H22F2N4O2S/c1-24(2,32)14-9-16(25)21(17(26)10-14)19-11-15(22(27)31)23(33-19)30-20-7-3-6-18(29-20)13-5-4-8-28-12-13/h3-10,12,19,32H,11H2,1-2H3,(H2,27,31)(H,29,30)
InChIKeyUTQVBVGBGHKXSK-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.64
Rot. Bonds6

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

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide (PubChem CID 70842592) has the molecular formula C24H22F2N4O2S and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide
PubChem CID70842592
Molecular FormulaC24H22F2N4O2S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide
SMILESCC(C)(O)c1cc(F)c(C2CC(C(N)=O)=C(Nc3cccc(-c4cccnc4)n3)S2)c(F)c1
InChIInChI=1S/C24H22F2N4O2S/c1-24(2,32)14-9-16(25)21(17(26)10-14)19-11-15(22(27)31)23(33-19)30-20-7-3-6-18(29-20)13-5-4-8-28-12-13/h3-10,12,19,32H,11H2,1-2H3,(H2,27,31)(H,29,30)
InChIKeyUTQVBVGBGHKXSK-UHFFFAOYSA-N
XLogP4.64
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-Hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70675839
4-[1-[5-[6-[[4-(Difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 70982532
4-[1-Hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid
CID 119098901
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 119099050
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525586
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-(pyridin-2-ylamino)thiophene-3-carboxamide
CID 59525719
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[6-(hydroxymethyl)-3-pyridinyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525798
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-pyridin-3-yl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59526048
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({5-[(1,1-dioxidothiomorpholin-4-yl)methyl]pyridin-2-yl}amino)thiophene-3-carboxamide
CID 59526124
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59526169
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(4-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59526179
2-[[5-[(4,4-Difluoropiperidin-1-yl)methyl]pyridin-2-yl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 59526213

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
The IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide (CID 70842592) is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide.
What is the SMILES notation for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
The canonical SMILES for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide is CC(C)(O)c1cc(F)c(C2CC(C(N)=O)=C(Nc3cccc(-c4cccnc4)n3)S2)c(F)c1.
What is the InChIKey of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
The InChIKey is UTQVBVGBGHKXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2S/c1-24(2,32)14-9-16(25)21(17(26)10-14)19-11-15(22(27)31)23(33-19)30-20-7-3-6-18(29-20)13-5-4-8-28-12-13/h3-10,12,19,32H,11H2,1-2H3,(H2,27,31)(H,29,30).
What are the key properties of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide has a molecular weight of 468.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-pyridin-3-yl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide is sourced from PubChem (CID 70842592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).