7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide

C25H22F2N4O4S — CID 86290929

IUPAC7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCO)sc34)cc2F)c1
InChIInChI=1S/C25H22F2N4O4S/c1-14-3-5-16(26)19(11-14)31-25(34)30-18-6-4-15(12-17(18)27)35-21-7-9-28-20-13-22(36-23(20)21)24(33)29-8-2-10-32/h3-7,9,11-13,32H,2,8,10H2,1H3,(H,29,33)(H2,30,31,34)
InChIKeyGAJVEEMNBKECOE-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.43
Rot. Bonds8

About 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide

7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290929) has the molecular formula C25H22F2N4O4S and a molecular weight of 512.54 g/mol. Its IUPAC name is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide
PubChem CID86290929
Molecular FormulaC25H22F2N4O4S
Molecular Weight512.54 g/mol
Exact Mass512.13
IUPAC Name7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCO)sc34)cc2F)c1
InChIInChI=1S/C25H22F2N4O4S/c1-14-3-5-16(26)19(11-14)31-25(34)30-18-6-4-15(12-17(18)27)35-21-7-9-28-20-13-22(36-23(20)21)24(33)29-8-2-10-32/h3-7,9,11-13,32H,2,8,10H2,1H3,(H,29,33)(H2,30,31,34)
InChIKeyGAJVEEMNBKECOE-UHFFFAOYSA-N
XLogP5.43
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide (CID 86290929) is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)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-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCO)sc34)cc2F)c1.
What is the InChIKey of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is GAJVEEMNBKECOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4S/c1-14-3-5-16(26)19(11-14)31-25(34)30-18-6-4-15(12-17(18)27)35-21-7-9-28-20-13-22(36-23(20)21)24(33)29-8-2-10-32/h3-7,9,11-13,32H,2,8,10H2,1H3,(H,29,33)(H2,30,31,34).
What are the key properties of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide?
7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 5.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-hydroxypropyl)thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).