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

C20H21F2N3O2S — CID 70842525

IUPAC2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide
SMILESCc1cccc(NC2=C(C(N)=O)CC(c3c(F)cc(C(C)(C)O)cc3F)S2)n1
InChIInChI=1S/C20H21F2N3O2S/c1-10-5-4-6-16(24-10)25-19-12(18(23)26)9-15(28-19)17-13(21)7-11(8-14(17)22)20(2,3)27/h4-8,15,27H,9H2,1-3H3,(H2,23,26)(H,24,25)
InChIKeyUNZMMJXAVBMKCJ-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.88
Rot. Bonds5

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

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide (PubChem CID 70842525) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide
PubChem CID70842525
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide
SMILESCc1cccc(NC2=C(C(N)=O)CC(c3c(F)cc(C(C)(C)O)cc3F)S2)n1
InChIInChI=1S/C20H21F2N3O2S/c1-10-5-4-6-16(24-10)25-19-12(18(23)26)9-15(28-19)17-13(21)7-11(8-14(17)22)20(2,3)27/h4-8,15,27H,9H2,1-3H3,(H2,23,26)(H,24,25)
InChIKeyUNZMMJXAVBMKCJ-UHFFFAOYSA-N
XLogP3.88
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-phenyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25123166
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525571
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525615
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(dimethylamino)methyl]-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525704
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({6-[(methylsulfonyl)methyl]pyridin-2-yl}amino)thiophene-3-carboxamide
CID 59525747
2-{[6-(2-Amino-1,1-dimethyl-2-oxoethyl)pyridin-2-yl]amino}-5-[2,6-difluoro-4-(1-hydroxy-1-methylethyl)phenyl]thiophene-3-carboxamide
CID 59525781
2-[[6-(Cyanomethyl)-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 59525823
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-{[5-(1-hydroxy-1-methylethyl)-6-methylpyridin-2-yl]amino}thiophene-3-carboxamide
CID 59525873
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-{[6-(2-hydroxyethyl)pyridin-2-yl]amino}thiophene-3-carboxamide
CID 59525940
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525969
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-fluoro-2-pyridinyl)amino]thiophene-3-carboxamide
CID 59526016
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxypropyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59526082

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
The IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide (CID 70842525) is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-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-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
The canonical SMILES for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide is Cc1cccc(NC2=C(C(N)=O)CC(c3c(F)cc(C(C)(C)O)cc3F)S2)n1.
What is the InChIKey of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
The InChIKey is UNZMMJXAVBMKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-10-5-4-6-16(24-10)25-19-12(18(23)26)9-15(28-19)17-13(21)7-11(8-14(17)22)20(2,3)27/h4-8,15,27H,9H2,1-3H3,(H2,23,26)(H,24,25).
What are the key properties of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide?
2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide has a molecular weight of 405.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(6-methyl-2-pyridinyl)amino]-2,3-dihydrothiophene-4-carboxamide is sourced from PubChem (CID 70842525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).