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

C29H29F2N5O4S — CID 86290931

IUPAC7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCOCC5)sc34)cc2F)c1
InChIInChI=1S/C29H29F2N5O4S/c1-18-3-5-20(30)23(15-18)35-29(38)34-22-6-4-19(16-21(22)31)40-25-7-9-32-24-17-26(41-27(24)25)28(37)33-8-2-10-36-11-13-39-14-12-36/h3-7,9,15-17H,2,8,10-14H2,1H3,(H,33,37)(H2,34,35,38)
InChIKeyOZMHYBXYOWXNJV-UHFFFAOYSA-N
MW581.65 g/mol
LogP5.77
Rot. Bonds9

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

7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290931) has the molecular formula C29H29F2N5O4S and a molecular weight of 581.65 g/mol. Its IUPAC name is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
PubChem CID86290931
Molecular FormulaC29H29F2N5O4S
Molecular Weight581.65 g/mol
Exact Mass581.19
IUPAC Name7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCOCC5)sc34)cc2F)c1
InChIInChI=1S/C29H29F2N5O4S/c1-18-3-5-20(30)23(15-18)35-29(38)34-22-6-4-19(16-21(22)31)40-25-7-9-32-24-17-26(41-27(24)25)28(37)33-8-2-10-36-11-13-39-14-12-36/h3-7,9,15-17H,2,8,10-14H2,1H3,(H,33,37)(H2,34,35,38)
InChIKeyOZMHYBXYOWXNJV-UHFFFAOYSA-N
XLogP5.77
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 55.77
H-Bond Donors ≤ 53
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-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide (CID 86290931) is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)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-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCOCC5)sc34)cc2F)c1.
What is the InChIKey of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is OZMHYBXYOWXNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O4S/c1-18-3-5-20(30)23(15-18)35-29(38)34-22-6-4-19(16-21(22)31)40-25-7-9-32-24-17-26(41-27(24)25)28(37)33-8-2-10-36-11-13-39-14-12-36/h3-7,9,15-17H,2,8,10-14H2,1H3,(H,33,37)(H2,34,35,38).
What are the key properties of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?
7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 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-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).