2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid

C24H22F2N4O4 — CID 169084503

IUPAC2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid
SMILESCCCn1cc(-n2c(C)c(C(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)c(F)cc32)cn1
InChIInChI=1S/C24H22F2N4O4/c1-4-7-29-12-15(11-27-29)30-13(2)22(17-9-21(34-3)19(26)10-20(17)30)23(31)28-14-5-6-18(25)16(8-14)24(32)33/h5-6,8-12H,4,7H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyMFDZURLBAADWCV-UHFFFAOYSA-N
MW468.46 g/mol
LogP4.78
Rot. Bonds7

About 2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid

2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid (PubChem CID 169084503) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is 2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid
PubChem CID169084503
Molecular FormulaC24H22F2N4O4
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Name2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid
SMILESCCCn1cc(-n2c(C)c(C(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)c(F)cc32)cn1
InChIInChI=1S/C24H22F2N4O4/c1-4-7-29-12-15(11-27-29)30-13(2)22(17-9-21(34-3)19(26)10-20(17)30)23(31)28-14-5-6-18(25)16(8-14)24(32)33/h5-6,8-12H,4,7H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyMFDZURLBAADWCV-UHFFFAOYSA-N
XLogP4.78
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid (CID 169084503) is 2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid is CCCn1cc(-n2c(C)c(C(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)c(F)cc32)cn1.
What is the InChIKey of 2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid?
The InChIKey is MFDZURLBAADWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c1-4-7-29-12-15(11-27-29)30-13(2)22(17-9-21(34-3)19(26)10-20(17)30)23(31)28-14-5-6-18(25)16(8-14)24(32)33/h5-6,8-12H,4,7H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid?
2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid has a molecular weight of 468.46 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 2-fluoro-5-[[6-fluoro-5-methoxy-2-methyl-1-(1-propylpyrazol-4-yl)indole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 169084503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).