3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid

C24H21F3N6O2 — CID 130303904

IUPAC3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid
SMILESCn1ccc(C(C)(C)C(CC(=O)O)Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)c(C#N)cc2F)n1
InChIInChI=1S/C24H21F3N6O2/c1-24(2,18-4-5-33(3)32-18)19(9-20(34)35)30-23-17(27)6-12(10-28)21(31-23)15-11-29-22-14(15)7-13(25)8-16(22)26/h4-8,11,19,29H,9H2,1-3H3,(H,30,31)(H,34,35)
InChIKeyYABXYPXZMUDLMX-UHFFFAOYSA-N
MW482.47 g/mol
LogP4.49
Rot. Bonds7

About 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid

3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid (PubChem CID 130303904) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid.

Molecular Properties

Compound Name3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid
PubChem CID130303904
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC Name3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid
SMILESCn1ccc(C(C)(C)C(CC(=O)O)Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)c(C#N)cc2F)n1
InChIInChI=1S/C24H21F3N6O2/c1-24(2,18-4-5-33(3)32-18)19(9-20(34)35)30-23-17(27)6-12(10-28)21(31-23)15-11-29-22-14(15)7-13(25)8-16(22)26/h4-8,11,19,29H,9H2,1-3H3,(H,30,31)(H,34,35)
InChIKeyYABXYPXZMUDLMX-UHFFFAOYSA-N
XLogP4.49
TPSA119.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid?
The IUPAC name of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid (CID 130303904) is 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid.
What is the SMILES notation for 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid?
The canonical SMILES for 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid is Cn1ccc(C(C)(C)C(CC(=O)O)Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)c(C#N)cc2F)n1.
What is the InChIKey of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid?
The InChIKey is YABXYPXZMUDLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-24(2,18-4-5-33(3)32-18)19(9-20(34)35)30-23-17(27)6-12(10-28)21(31-23)15-11-29-22-14(15)7-13(25)8-16(22)26/h4-8,11,19,29H,9H2,1-3H3,(H,30,31)(H,34,35).
What are the key properties of 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid?
3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid has a molecular weight of 482.47 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid is sourced from PubChem (CID 130303904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).