1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one

C29H28FN5O3S — CID 58207790

IUPAC1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccn(C)n5)cc4F)c3s2)nc1
InChIInChI=1S/C29H28FN5O3S/c1-35-11-8-21(34-35)15-22(36)13-19-4-6-26(23(30)14-19)38-27-7-9-32-25-16-28(39-29(25)27)24-5-3-20(18-33-24)17-31-10-12-37-2/h3-9,11,14,16,18,31H,10,12-13,15,17H2,1-2H3
InChIKeyOETRWUUYPYZOAW-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.11
Rot. Bonds12

About 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one

1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one (PubChem CID 58207790) has the molecular formula C29H28FN5O3S and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one
PubChem CID58207790
Molecular FormulaC29H28FN5O3S
Molecular Weight545.64 g/mol
Exact Mass545.19
IUPAC Name1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccn(C)n5)cc4F)c3s2)nc1
InChIInChI=1S/C29H28FN5O3S/c1-35-11-8-21(34-35)15-22(36)13-19-4-6-26(23(30)14-19)38-27-7-9-32-25-16-28(39-29(25)27)24-5-3-20(18-33-24)17-31-10-12-37-2/h3-9,11,14,16,18,31H,10,12-13,15,17H2,1-2H3
InChIKeyOETRWUUYPYZOAW-UHFFFAOYSA-N
XLogP5.11
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one?
The IUPAC name of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one (CID 58207790) is 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one.
What is the SMILES notation for 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one?
The canonical SMILES for 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5ccn(C)n5)cc4F)c3s2)nc1.
What is the InChIKey of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one?
The InChIKey is OETRWUUYPYZOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3S/c1-35-11-8-21(34-35)15-22(36)13-19-4-6-26(23(30)14-19)38-27-7-9-32-25-16-28(39-29(25)27)24-5-3-20(18-33-24)17-31-10-12-37-2/h3-9,11,14,16,18,31H,10,12-13,15,17H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one?
1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one has a molecular weight of 545.64 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)propan-2-one is sourced from PubChem (CID 58207790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).