N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C22H17F4N3O4S — CID 91800588

IUPACN-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC(CO)c1ccc(F)cc1)c1ccc(-c2c[nH]c3ncccc23)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16FN3O2S.C2HF3O2/c21-13-5-3-12(4-6-13)16(11-25)24-20(26)18-8-7-17(27-18)15-10-23-19-14(15)2-1-9-22-19;3-2(4,5)1(6)7/h1-10,16,25H,11H2,(H,22,23)(H,24,26);(H,6,7)
InChIKeyOTGBOZWJGSEJEF-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.53
Rot. Bonds5

About N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 91800588) has the molecular formula C22H17F4N3O4S and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID91800588
Molecular FormulaC22H17F4N3O4S
Molecular Weight495.45 g/mol
Exact Mass495.09
IUPAC NameN-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC(CO)c1ccc(F)cc1)c1ccc(-c2c[nH]c3ncccc23)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H16FN3O2S.C2HF3O2/c21-13-5-3-12(4-6-13)16(11-25)24-20(26)18-8-7-17(27-18)15-10-23-19-14(15)2-1-9-22-19;3-2(4,5)1(6)7/h1-10,16,25H,11H2,(H,22,23)(H,24,26);(H,6,7)
InChIKeyOTGBOZWJGSEJEF-UHFFFAOYSA-N
XLogP4.53
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 91800588) is N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC(CO)c1ccc(F)cc1)c1ccc(-c2c[nH]c3ncccc23)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OTGBOZWJGSEJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S.C2HF3O2/c21-13-5-3-12(4-6-13)16(11-25)24-20(26)18-8-7-17(27-18)15-10-23-19-14(15)2-1-9-22-19;3-2(4,5)1(6)7/h1-10,16,25H,11H2,(H,22,23)(H,24,26);(H,6,7).
What are the key properties of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 495.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).