N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide

C21H21FN4O4S — CID 90420194

IUPACN-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)NC(C)=O)CC3)cc12
InChIInChI=1S/C21H21FN4O4S/c1-13(27)25-31(28,29)26-9-6-14(7-10-26)19-12-18-16(5-8-23-21(18)24-19)17-11-15(22)3-4-20(17)30-2/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyPZRQHAPGOFEPMH-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.85
Rot. Bonds5

About N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide

N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide (PubChem CID 90420194) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide.

Molecular Properties

Compound NameN-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide
PubChem CID90420194
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC NameN-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)NC(C)=O)CC3)cc12
InChIInChI=1S/C21H21FN4O4S/c1-13(27)25-31(28,29)26-9-6-14(7-10-26)19-12-18-16(5-8-23-21(18)24-19)17-11-15(22)3-4-20(17)30-2/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyPZRQHAPGOFEPMH-UHFFFAOYSA-N
XLogP2.85
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide?
The IUPAC name of N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide (CID 90420194) is N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide.
What is the SMILES notation for N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide?
The canonical SMILES for N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)NC(C)=O)CC3)cc12.
What is the InChIKey of N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide?
The InChIKey is PZRQHAPGOFEPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-13(27)25-31(28,29)26-9-6-14(7-10-26)19-12-18-16(5-8-23-21(18)24-19)17-11-15(22)3-4-20(17)30-2/h3-6,8,11-12H,7,9-10H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide?
N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide has a molecular weight of 444.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetamide is sourced from PubChem (CID 90420194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).