7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid

C26H23FN4O4S — CID 176811456

IUPAC7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid
SMILESCOc1ccncc1-c1cc(C2=CCCN(C(=O)CCc3nccs3)C2)c(F)c2[nH]c(C(=O)O)cc12
InChIInChI=1S/C26H23FN4O4S/c1-35-21-6-7-28-13-19(21)17-11-16(24(27)25-18(17)12-20(30-25)26(33)34)15-3-2-9-31(14-15)23(32)5-4-22-29-8-10-36-22/h3,6-8,10-13,30H,2,4-5,9,14H2,1H3,(H,33,34)
InChIKeyXULTXPYERHTMHL-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.78
Rot. Bonds7

About 7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid

7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid (PubChem CID 176811456) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is 7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid
PubChem CID176811456
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid
SMILESCOc1ccncc1-c1cc(C2=CCCN(C(=O)CCc3nccs3)C2)c(F)c2[nH]c(C(=O)O)cc12
InChIInChI=1S/C26H23FN4O4S/c1-35-21-6-7-28-13-19(21)17-11-16(24(27)25-18(17)12-20(30-25)26(33)34)15-3-2-9-31(14-15)23(32)5-4-22-29-8-10-36-22/h3,6-8,10-13,30H,2,4-5,9,14H2,1H3,(H,33,34)
InChIKeyXULTXPYERHTMHL-UHFFFAOYSA-N
XLogP4.78
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid (CID 176811456) is 7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid is COc1ccncc1-c1cc(C2=CCCN(C(=O)CCc3nccs3)C2)c(F)c2[nH]c(C(=O)O)cc12.
What is the InChIKey of 7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid?
The InChIKey is XULTXPYERHTMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-35-21-6-7-28-13-19(21)17-11-16(24(27)25-18(17)12-20(30-25)26(33)34)15-3-2-9-31(14-15)23(32)5-4-22-29-8-10-36-22/h3,6-8,10-13,30H,2,4-5,9,14H2,1H3,(H,33,34).
What are the key properties of 7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid?
7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid has a molecular weight of 506.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(4-methoxy-3-pyridinyl)-6-[1-[3-(1,3-thiazol-2-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 176811456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).