3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid

C26H20ClF2N3O3 — CID 166780117

IUPAC3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid
SMILESCc1cc(-n2c(C(C)(C)CC#N)c(-c3cnc(C(=O)O)c(Cl)c3)c3c(O)cc(F)cc32)ccc1F
InChIInChI=1S/C26H20ClF2N3O3/c1-13-8-16(4-5-18(13)29)32-19-10-15(28)11-20(33)22(19)21(24(32)26(2,3)6-7-30)14-9-17(27)23(25(34)35)31-12-14/h4-5,8-12,33H,6H2,1-3H3,(H,34,35)
InChIKeyZJPNBUNYBNMPDA-UHFFFAOYSA-N
MW495.91 g/mol
LogP6.53
Rot. Bonds5

About 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid

3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid (PubChem CID 166780117) has the molecular formula C26H20ClF2N3O3 and a molecular weight of 495.91 g/mol. Its IUPAC name is 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid
PubChem CID166780117
Molecular FormulaC26H20ClF2N3O3
Molecular Weight495.91 g/mol
Exact Mass495.12
IUPAC Name3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid
SMILESCc1cc(-n2c(C(C)(C)CC#N)c(-c3cnc(C(=O)O)c(Cl)c3)c3c(O)cc(F)cc32)ccc1F
InChIInChI=1S/C26H20ClF2N3O3/c1-13-8-16(4-5-18(13)29)32-19-10-15(28)11-20(33)22(19)21(24(32)26(2,3)6-7-30)14-9-17(27)23(25(34)35)31-12-14/h4-5,8-12,33H,6H2,1-3H3,(H,34,35)
InChIKeyZJPNBUNYBNMPDA-UHFFFAOYSA-N
XLogP6.53
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.91
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid (CID 166780117) is 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid is Cc1cc(-n2c(C(C)(C)CC#N)c(-c3cnc(C(=O)O)c(Cl)c3)c3c(O)cc(F)cc32)ccc1F.
What is the InChIKey of 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid?
The InChIKey is ZJPNBUNYBNMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2N3O3/c1-13-8-16(4-5-18(13)29)32-19-10-15(28)11-20(33)22(19)21(24(32)26(2,3)6-7-30)14-9-17(27)23(25(34)35)31-12-14/h4-5,8-12,33H,6H2,1-3H3,(H,34,35).
What are the key properties of 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid?
3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid has a molecular weight of 495.91 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166780117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).