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

C29H30FN5O3S — CID 86290276

IUPAC7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCCC5)sc34)cc2)c1
InChIInChI=1S/C29H30FN5O3S/c1-19-5-10-22(30)23(17-19)34-29(37)33-20-6-8-21(9-7-20)38-25-11-13-31-24-18-26(39-27(24)25)28(36)32-12-4-16-35-14-2-3-15-35/h5-11,13,17-18H,2-4,12,14-16H2,1H3,(H,32,36)(H2,33,34,37)
InChIKeyHDFUJTPEMGTANU-UHFFFAOYSA-N
MW547.66 g/mol
LogP6.40
Rot. Bonds9

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

7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290276) has the molecular formula C29H30FN5O3S and a molecular weight of 547.66 g/mol. Its IUPAC name is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
PubChem CID86290276
Molecular FormulaC29H30FN5O3S
Molecular Weight547.66 g/mol
Exact Mass547.21
IUPAC Name7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCCC5)sc34)cc2)c1
InChIInChI=1S/C29H30FN5O3S/c1-19-5-10-22(30)23(17-19)34-29(37)33-20-6-8-21(9-7-20)38-25-11-13-31-24-18-26(39-27(24)25)28(36)32-12-4-16-35-14-2-3-15-35/h5-11,13,17-18H,2-4,12,14-16H2,1H3,(H,32,36)(H2,33,34,37)
InChIKeyHDFUJTPEMGTANU-UHFFFAOYSA-N
XLogP6.40
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.40
H-Bond Donors ≤ 53
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-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide (CID 86290276) is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCCC5)sc34)cc2)c1.
What is the InChIKey of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is HDFUJTPEMGTANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3S/c1-19-5-10-22(30)23(17-19)34-29(37)33-20-6-8-21(9-7-20)38-25-11-13-31-24-18-26(39-27(24)25)28(36)32-12-4-16-35-14-2-3-15-35/h5-11,13,17-18H,2-4,12,14-16H2,1H3,(H,32,36)(H2,33,34,37).
What are the key properties of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide?
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).