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

C31H34FN5O4S — CID 86290583

IUPAC7-[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)cc2)c1
InChIInChI=1S/C31H34FN5O4S/c1-20-5-10-24(32)25(16-20)36-31(40)35-22-6-8-23(9-7-22)41-27-11-13-33-26-17-28(42-29(26)27)30(39)34-12-3-15-37-14-2-4-21(18-37)19-38/h5-11,13,16-17,21,38H,2-4,12,14-15,18-19H2,1H3,(H,34,39)(H2,35,36,40)
InChIKeyMPCFFXIIMLGUSM-UHFFFAOYSA-N
MW591.71 g/mol
LogP6.00
Rot. Bonds10

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

7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290583) has the molecular formula C31H34FN5O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is 7-[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-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID86290583
Molecular FormulaC31H34FN5O4S
Molecular Weight591.71 g/mol
Exact Mass591.23
IUPAC Name7-[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)cc2)c1
InChIInChI=1S/C31H34FN5O4S/c1-20-5-10-24(32)25(16-20)36-31(40)35-22-6-8-23(9-7-22)41-27-11-13-33-26-17-28(42-29(26)27)30(39)34-12-3-15-37-14-2-4-21(18-37)19-38/h5-11,13,16-17,21,38H,2-4,12,14-15,18-19H2,1H3,(H,34,39)(H2,35,36,40)
InChIKeyMPCFFXIIMLGUSM-UHFFFAOYSA-N
XLogP6.00
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.00
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-[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-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide (CID 86290583) is 7-[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-[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-[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)cc2)c1.
What is the InChIKey of 7-[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 MPCFFXIIMLGUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4S/c1-20-5-10-24(32)25(16-20)36-31(40)35-22-6-8-23(9-7-22)41-27-11-13-33-26-17-28(42-29(26)27)30(39)34-12-3-15-37-14-2-4-21(18-37)19-38/h5-11,13,16-17,21,38H,2-4,12,14-15,18-19H2,1H3,(H,34,39)(H2,35,36,40).
What are the key properties of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide?
7-[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 591.71 g/mol, XLogP of 6.00, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[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 86290583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).