6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide

C21H21FN4O3S — CID 91321543

IUPAC6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(NCc3cccc(C(N)=O)n3)s2)c(F)c1
InChIInChI=1S/C21H21FN4O3S/c1-21(2,29)11-6-7-13(15(22)8-11)17-9-14(18(23)27)20(30-17)25-10-12-4-3-5-16(26-12)19(24)28/h3-9,25,29H,10H2,1-2H3,(H2,23,27)(H2,24,28)
InChIKeyLVMBRIOXEOHUJR-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.99
Rot. Bonds7

About 6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide

6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide (PubChem CID 91321543) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide
PubChem CID91321543
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(NCc3cccc(C(N)=O)n3)s2)c(F)c1
InChIInChI=1S/C21H21FN4O3S/c1-21(2,29)11-6-7-13(15(22)8-11)17-9-14(18(23)27)20(30-17)25-10-12-4-3-5-16(26-12)19(24)28/h3-9,25,29H,10H2,1-2H3,(H2,23,27)(H2,24,28)
InChIKeyLVMBRIOXEOHUJR-UHFFFAOYSA-N
XLogP2.99
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

US20230348450, Example 62
CID 162757110
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-phenyl-2-pyridinyl)amino]thiophene-3-carboxamide
CID 25123166
6-({3-(Aminocarbonyl)-5-[2-fluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-thienyl}amino)pyridine-2-carboxylic acid
CID 25123167
5-(2-Fluoro-4-(1-hydroxy-1-methylethyl)phenyl)-2-((6-(hydroxymethyl)-2-pyridinyl)amino)-3-thiophenecarboxamide
CID 25123485
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-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-[(6-{[(3S)-3-methylmorpholin-4-yl]methyl}pyridin-2-yl)amino]thiophene-3-carboxamide
CID 25123815
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125831
5-[2-Fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25125833
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-(morpholin-4-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126165
5-[2,6-Difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126825
2-[(6-Cyano-2-pyridinyl)amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 25128118

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide?
The IUPAC name of 6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide (CID 91321543) is 6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(NCc3cccc(C(N)=O)n3)s2)c(F)c1.
What is the InChIKey of 6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide?
The InChIKey is LVMBRIOXEOHUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-21(2,29)11-6-7-13(15(22)8-11)17-9-14(18(23)27)20(30-17)25-10-12-4-3-5-16(26-12)19(24)28/h3-9,25,29H,10H2,1-2H3,(H2,23,27)(H2,24,28).
What are the key properties of 6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide?
6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 91321543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).