2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide

C25H29FN6O3S — CID 70842604

IUPAC2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide
SMILESCC(C)(O)c1ccc(C2CC(C(N)=O)=C(Nc3cccc(Cn4cc(C(C)(C)O)nn4)n3)S2)c(F)c1
InChIInChI=1S/C25H29FN6O3S/c1-24(2,34)14-8-9-16(18(26)10-14)19-11-17(22(27)33)23(36-19)29-21-7-5-6-15(28-21)12-32-13-20(30-31-32)25(3,4)35/h5-10,13,19,34-35H,11-12H2,1-4H3,(H2,27,33)(H,28,29)
InChIKeyXLPHSOIVYXCKPD-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.30
Rot. Bonds8

About 2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide

2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide (PubChem CID 70842604) has the molecular formula C25H29FN6O3S and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide
PubChem CID70842604
Molecular FormulaC25H29FN6O3S
Molecular Weight512.61 g/mol
Exact Mass512.20
IUPAC Name2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide
SMILESCC(C)(O)c1ccc(C2CC(C(N)=O)=C(Nc3cccc(Cn4cc(C(C)(C)O)nn4)n3)S2)c(F)c1
InChIInChI=1S/C25H29FN6O3S/c1-24(2,34)14-8-9-16(18(26)10-14)19-11-17(22(27)33)23(36-19)29-21-7-5-6-15(28-21)12-32-13-20(30-31-32)25(3,4)35/h5-10,13,19,34-35H,11-12H2,1-4H3,(H2,27,33)(H,28,29)
InChIKeyXLPHSOIVYXCKPD-UHFFFAOYSA-N
XLogP3.30
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide with MolForge

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Related Compounds

5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({5-[1-(2-hydroxyethyl)-1H-1,2,3-triazol-4-yl]pyridin-2-yl}amino)thiophene-3-carboxamide
CID 59525583
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({6-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]pyridin-2-yl}amino)thiophene-3-carboxamide
CID 59525600
2-[(6-{[4-(Aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}pyridin-2-yl)amino]-5-[2,6-difluoro-4-(1-hydroxy-1-methylethyl)phenyl]thiophene-3-carboxamide
CID 59525636
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-{[6-(1-methyl-1H-1,2,3-triazol-4-yl)pyridin-2-yl]amino}thiophene-3-carboxamide
CID 59525656
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[hydroxy-[1-(2-hydroxyethyl)triazol-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525666
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({5-[1-(2-hydroxyethyl)-1H-1,2,3-triazol-4-yl]-6-methylpyridin-2-yl}amino)thiophene-3-carboxamide
CID 59525692
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[1-hydroxy-1-(1-methyltriazol-4-yl)ethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525754
5-[2-Fluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({6-[fluoro(1-methyl-1H-1,2,3-triazol-4-yl)methyl]pyridin-2-yl}amino)thiophene-3-carboxamide
CID 59525764
1-[[6-[[3-Carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate
CID 59525779
1-[[6-[[3-Carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid
CID 59525780
2-({6-[[1-(2-Amino-2-oxoethyl)-1H-1,2,3-triazol-4-yl](hydroxy)methyl]pyridin-2-yl}amino)-5-[2-fluoro-4-(1-hydroxy-1-methylethyl)phenyl]thiophene-3-carboxamide
CID 59525783
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59525789

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide?
The IUPAC name of 2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide (CID 70842604) is 2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide.
What is the SMILES notation for 2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide?
The canonical SMILES for 2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide is CC(C)(O)c1ccc(C2CC(C(N)=O)=C(Nc3cccc(Cn4cc(C(C)(C)O)nn4)n3)S2)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide?
The InChIKey is XLPHSOIVYXCKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3S/c1-24(2,34)14-8-9-16(18(26)10-14)19-11-17(22(27)33)23(36-19)29-21-7-5-6-15(28-21)12-32-13-20(30-31-32)25(3,4)35/h5-10,13,19,34-35H,11-12H2,1-4H3,(H2,27,33)(H,28,29).
What are the key properties of 2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide?
2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide is sourced from PubChem (CID 70842604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).