6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide

C23H23FN4O4S — CID 91038112

IUPAC6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide
SMILESCC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3ccc(C(=O)NC4COC4)cn3)s2)c(F)c1
InChIInChI=1S/C23H23FN4O4S/c1-12(9-29)13-2-4-16(18(24)6-13)19-7-17(21(25)30)23(33-19)28-20-5-3-14(8-26-20)22(31)27-15-10-32-11-15/h2-8,12,15,29H,9-11H2,1H3,(H2,25,30)(H,26,28)(H,27,31)
InChIKeyFPLKNCLFFBSPSW-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.02
Rot. Bonds8

About 6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide

6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide (PubChem CID 91038112) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is 6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide
PubChem CID91038112
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide
SMILESCC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3ccc(C(=O)NC4COC4)cn3)s2)c(F)c1
InChIInChI=1S/C23H23FN4O4S/c1-12(9-29)13-2-4-16(18(24)6-13)19-7-17(21(25)30)23(33-19)28-20-5-3-14(8-26-20)22(31)27-15-10-32-11-15/h2-8,12,15,29H,9-11H2,1H3,(H2,25,30)(H,26,28)(H,27,31)
InChIKeyFPLKNCLFFBSPSW-UHFFFAOYSA-N
XLogP3.02
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide (CID 91038112) is 6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide is CC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3ccc(C(=O)NC4COC4)cn3)s2)c(F)c1.
What is the InChIKey of 6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide?
The InChIKey is FPLKNCLFFBSPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-12(9-29)13-2-4-16(18(24)6-13)19-7-17(21(25)30)23(33-19)28-20-5-3-14(8-26-20)22(31)27-15-10-32-11-15/h2-8,12,15,29H,9-11H2,1H3,(H2,25,30)(H,26,28)(H,27,31).
What are the key properties of 6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide?
6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-carbamoyl-5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxetan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 91038112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).