4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide

C25H21FN4O4S — CID 20746003

IUPAC4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide
SMILESC#CCNC(=O)n1c(C)cc2c(F)c(Oc3ccnc4cc(C(=O)N5CCC(O)C5)sc34)ccc21
InChIInChI=1S/C25H21FN4O4S/c1-3-8-28-25(33)30-14(2)11-16-18(30)4-5-19(22(16)26)34-20-6-9-27-17-12-21(35-23(17)20)24(32)29-10-7-15(31)13-29/h1,4-6,9,11-12,15,31H,7-8,10,13H2,2H3,(H,28,33)
InChIKeyIWVRLJZQQZHNHZ-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.89
Rot. Bonds4

About 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide

4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide (PubChem CID 20746003) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide
PubChem CID20746003
Molecular FormulaC25H21FN4O4S
Molecular Weight492.53 g/mol
Exact Mass492.13
IUPAC Name4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide
SMILESC#CCNC(=O)n1c(C)cc2c(F)c(Oc3ccnc4cc(C(=O)N5CCC(O)C5)sc34)ccc21
InChIInChI=1S/C25H21FN4O4S/c1-3-8-28-25(33)30-14(2)11-16-18(30)4-5-19(22(16)26)34-20-6-9-27-17-12-21(35-23(17)20)24(32)29-10-7-15(31)13-29/h1,4-6,9,11-12,15,31H,7-8,10,13H2,2H3,(H,28,33)
InChIKeyIWVRLJZQQZHNHZ-UHFFFAOYSA-N
XLogP3.89
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?
The IUPAC name of 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide (CID 20746003) is 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide.
What is the SMILES notation for 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?
The canonical SMILES for 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide is C#CCNC(=O)n1c(C)cc2c(F)c(Oc3ccnc4cc(C(=O)N5CCC(O)C5)sc34)ccc21.
What is the InChIKey of 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?
The InChIKey is IWVRLJZQQZHNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c1-3-8-28-25(33)30-14(2)11-16-18(30)4-5-19(22(16)26)34-20-6-9-27-17-12-21(35-23(17)20)24(32)29-10-7-15(31)13-29/h1,4-6,9,11-12,15,31H,7-8,10,13H2,2H3,(H,28,33).
What are the key properties of 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide?
4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-N-prop-2-ynylindole-1-carboxamide is sourced from PubChem (CID 20746003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).