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

C30H31F2N5O4S — CID 86290796

IUPAC7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-hydroxypiperidin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCC(O)CC5)sc34)cc2F)c1
InChIInChI=1S/C30H31F2N5O4S/c1-18-3-5-21(31)24(15-18)36-30(40)35-23-6-4-20(16-22(23)32)41-26-7-11-33-25-17-27(42-28(25)26)29(39)34-10-2-12-37-13-8-19(38)9-14-37/h3-7,11,15-17,19,38H,2,8-10,12-14H2,1H3,(H,34,39)(H2,35,36,40)
InChIKeySBPVMWFTFWQYKB-UHFFFAOYSA-N
MW595.67 g/mol
LogP5.90
Rot. Bonds9

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

7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-hydroxypiperidin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290796) has the molecular formula C30H31F2N5O4S and a molecular weight of 595.67 g/mol. Its IUPAC name is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID86290796
Molecular FormulaC30H31F2N5O4S
Molecular Weight595.67 g/mol
Exact Mass595.21
IUPAC Name7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-hydroxypiperidin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCC(O)CC5)sc34)cc2F)c1
InChIInChI=1S/C30H31F2N5O4S/c1-18-3-5-21(31)24(15-18)36-30(40)35-23-6-4-20(16-22(23)32)41-26-7-11-33-25-17-27(42-28(25)26)29(39)34-10-2-12-37-13-8-19(38)9-14-37/h3-7,11,15-17,19,38H,2,8-10,12-14H2,1H3,(H,34,39)(H2,35,36,40)
InChIKeySBPVMWFTFWQYKB-UHFFFAOYSA-N
XLogP5.90
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 55.90
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-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide (CID 86290796) is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-hydroxypiperidin-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-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCC(O)CC5)sc34)cc2F)c1.
What is the InChIKey of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-hydroxypiperidin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is SBPVMWFTFWQYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O4S/c1-18-3-5-21(31)24(15-18)36-30(40)35-23-6-4-20(16-22(23)32)41-26-7-11-33-25-17-27(42-28(25)26)29(39)34-10-2-12-37-13-8-19(38)9-14-37/h3-7,11,15-17,19,38H,2,8-10,12-14H2,1H3,(H,34,39)(H2,35,36,40).
What are the key properties of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-hydroxypiperidin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide?
7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-hydroxypiperidin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 595.67 g/mol, XLogP of 5.90, 9 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-(4-hydroxypiperidin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).