7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide

C31H33F2N5O4S — CID 86290752

IUPAC7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCCC(CO)C5)sc34)cc2F)c1
InChIInChI=1S/C31H33F2N5O4S/c1-19-5-7-22(32)25(14-19)37-31(41)36-24-8-6-21(15-23(24)33)42-27-9-11-34-26-16-28(43-29(26)27)30(40)35-10-3-13-38-12-2-4-20(17-38)18-39/h5-9,11,14-16,20,39H,2-4,10,12-13,17-18H2,1H3,(H,35,40)(H2,36,37,41)
InChIKeyRSUMIXOOUBJDRH-UHFFFAOYSA-N
MW609.70 g/mol
LogP6.14
Rot. Bonds10

About 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide

7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290752) has the molecular formula C31H33F2N5O4S and a molecular weight of 609.70 g/mol. Its IUPAC name is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID86290752
Molecular FormulaC31H33F2N5O4S
Molecular Weight609.70 g/mol
Exact Mass609.22
IUPAC Name7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCCC(CO)C5)sc34)cc2F)c1
InChIInChI=1S/C31H33F2N5O4S/c1-19-5-7-22(32)25(14-19)37-31(41)36-24-8-6-21(15-23(24)33)42-27-9-11-34-26-16-28(43-29(26)27)30(40)35-10-3-13-38-12-2-4-20(17-38)18-39/h5-9,11,14-16,20,39H,2-4,10,12-13,17-18H2,1H3,(H,35,40)(H2,36,37,41)
InChIKeyRSUMIXOOUBJDRH-UHFFFAOYSA-N
XLogP6.14
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide (CID 86290752) is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCCC(CO)C5)sc34)cc2F)c1.
What is the InChIKey of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is RSUMIXOOUBJDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O4S/c1-19-5-7-22(32)25(14-19)37-31(41)36-24-8-6-21(15-23(24)33)42-27-9-11-34-26-16-28(43-29(26)27)30(40)35-10-3-13-38-12-2-4-20(17-38)18-39/h5-9,11,14-16,20,39H,2-4,10,12-13,17-18H2,1H3,(H,35,40)(H2,36,37,41).
What are the key properties of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide?
7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 609.70 g/mol, XLogP of 6.14, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).