1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate

C23H19F2N6O4S- — CID 59525779

IUPAC1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(C(=O)[O-])nn4)n3)s2)c(F)c1
InChIInChI=1S/C23H20F2N6O4S/c1-23(2,35)11-6-14(24)19(15(25)7-11)17-8-13(20(26)32)21(36-17)28-18-5-3-4-12(27-18)9-31-10-16(22(33)34)29-30-31/h3-8,10,35H,9H2,1-2H3,(H2,26,32)(H,27,28)(H,33,34)/p-1
InChIKeyRKCJMBSWJDNYRP-UHFFFAOYSA-M
MW513.51 g/mol
LogP2.16
Rot. Bonds8

About 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate

1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 59525779) has the molecular formula C23H19F2N6O4S- and a molecular weight of 513.51 g/mol. Its IUPAC name is 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Name1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID59525779
Molecular FormulaC23H19F2N6O4S-
Molecular Weight513.51 g/mol
Exact Mass513.12
IUPAC Name1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(C(=O)[O-])nn4)n3)s2)c(F)c1
InChIInChI=1S/C23H20F2N6O4S/c1-23(2,35)11-6-14(24)19(15(25)7-11)17-8-13(20(26)32)21(36-17)28-18-5-3-4-12(27-18)9-31-10-16(22(33)34)29-30-31/h3-8,10,35H,9H2,1-2H3,(H2,26,32)(H,27,28)(H,33,34)/p-1
InChIKeyRKCJMBSWJDNYRP-UHFFFAOYSA-M
XLogP2.16
TPSA159.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate with MolForge

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Related Compounds

6-({3-(Aminocarbonyl)-5-[2-fluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-thienyl}amino)pyridine-2-carboxylic acid
CID 25123167
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25123484
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-[(6-{[(2-hydroxy-1,2-dimethylpropyl)amino]methyl}pyridin-2-yl)amino]thiophene-3-carboxamide
CID 25123488
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(pyrrolidin-3-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125834
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126164
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126500
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126826
Methyl 5-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]pyrazine-2-carboxylate
CID 25128121
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[2-(2-hydroxypropan-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]thiophene-3-carboxamide
CID 44552733
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide
CID 44552735
2-[(2-Cyclopropylimidazo[1,2-b]pyridazin-6-yl)amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 44552736
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-({2-[(3-hydroxyazetidin-1-yl)carbonyl]imidazo[1,2-b]pyridazin-6-yl}amino)thiophene-3-carboxamide
CID 44552737

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate?
The IUPAC name of 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) is 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate?
The canonical SMILES for 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(C(=O)[O-])nn4)n3)s2)c(F)c1.
What is the InChIKey of 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is RKCJMBSWJDNYRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20F2N6O4S/c1-23(2,35)11-6-14(24)19(15(25)7-11)17-8-13(20(26)32)21(36-17)28-18-5-3-4-12(27-18)9-31-10-16(22(33)34)29-30-31/h3-8,10,35H,9H2,1-2H3,(H2,26,32)(H,27,28)(H,33,34)/p-1.
What are the key properties of 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate?
1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 513.51 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 59525779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).