5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide

C25H25FN4O5S — CID 20746034

IUPAC5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide
SMILESCOC1CN(C(=O)c2cc3nccc(Oc4ccc5c(c4)cc(C)n5C(=O)NCCO)c3s2)CC1F
InChIInChI=1S/C25H25FN4O5S/c1-14-9-15-10-16(3-4-19(15)30(14)25(33)28-7-8-31)35-20-5-6-27-18-11-22(36-23(18)20)24(32)29-12-17(26)21(13-29)34-2/h3-6,9-11,17,21,31H,7-8,12-13H2,1-2H3,(H,28,33)
InChIKeyPIWWGTDKKRBYLH-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.71
Rot. Bonds6

About 5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide

5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide (PubChem CID 20746034) has the molecular formula C25H25FN4O5S and a molecular weight of 512.56 g/mol. Its IUPAC name is 5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide.

Molecular Properties

Compound Name5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide
PubChem CID20746034
Molecular FormulaC25H25FN4O5S
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide
SMILESCOC1CN(C(=O)c2cc3nccc(Oc4ccc5c(c4)cc(C)n5C(=O)NCCO)c3s2)CC1F
InChIInChI=1S/C25H25FN4O5S/c1-14-9-15-10-16(3-4-19(15)30(14)25(33)28-7-8-31)35-20-5-6-27-18-11-22(36-23(18)20)24(32)29-12-17(26)21(13-29)34-2/h3-6,9-11,17,21,31H,7-8,12-13H2,1-2H3,(H,28,33)
InChIKeyPIWWGTDKKRBYLH-UHFFFAOYSA-N
XLogP3.71
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide?
The IUPAC name of 5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide (CID 20746034) is 5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide.
What is the SMILES notation for 5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide?
The canonical SMILES for 5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide is COC1CN(C(=O)c2cc3nccc(Oc4ccc5c(c4)cc(C)n5C(=O)NCCO)c3s2)CC1F.
What is the InChIKey of 5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide?
The InChIKey is PIWWGTDKKRBYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5S/c1-14-9-15-10-16(3-4-19(15)30(14)25(33)28-7-8-31)35-20-5-6-27-18-11-22(36-23(18)20)24(32)29-12-17(26)21(13-29)34-2/h3-6,9-11,17,21,31H,7-8,12-13H2,1-2H3,(H,28,33).
What are the key properties of 5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide?
5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-N-(2-hydroxyethyl)-2-methylindole-1-carboxamide is sourced from PubChem (CID 20746034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).