N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

C24H29FN4O3S — CID 140554759

IUPACN-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCN(C)CCOCc1cccc(Nc2c(C(C)(C)O)ccc(NC(=O)c3ccsc3)c2F)n1
InChIInChI=1S/C24H29FN4O3S/c1-24(2,31)18-8-9-19(27-23(30)16-10-13-33-15-16)21(25)22(18)28-20-7-5-6-17(26-20)14-32-12-11-29(3)4/h5-10,13,15,31H,11-12,14H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyHCFKPRFYDZUWEF-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.58
Rot. Bonds10

About N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 140554759) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
PubChem CID140554759
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC NameN-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCN(C)CCOCc1cccc(Nc2c(C(C)(C)O)ccc(NC(=O)c3ccsc3)c2F)n1
InChIInChI=1S/C24H29FN4O3S/c1-24(2,31)18-8-9-19(27-23(30)16-10-13-33-15-16)21(25)22(18)28-20-7-5-6-17(26-20)14-32-12-11-29(3)4/h5-10,13,15,31H,11-12,14H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyHCFKPRFYDZUWEF-UHFFFAOYSA-N
XLogP4.58
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.58
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 N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 140554759) is N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is CN(C)CCOCc1cccc(Nc2c(C(C)(C)O)ccc(NC(=O)c3ccsc3)c2F)n1.
What is the InChIKey of N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is HCFKPRFYDZUWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-24(2,31)18-8-9-19(27-23(30)16-10-13-33-15-16)21(25)22(18)28-20-7-5-6-17(26-20)14-32-12-11-29(3)4/h5-10,13,15,31H,11-12,14H2,1-4H3,(H,26,28)(H,27,30).
What are the key properties of N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[2-(dimethylamino)ethoxymethyl]-2-pyridinyl]amino]-2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 140554759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).