2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid

C29H24FN5O3 — CID 160872628

IUPAC2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
SMILESC[C@H](CC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(C(=O)O)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H24FN5O3/c1-17(20-6-8-23(30)9-7-20)10-26(36)24-11-19(13-31)15-35-28(24)34-14-18-2-4-21(5-3-18)22-12-25(29(37)38)27(32)33-16-22/h2-9,11-12,15-17H,10,14H2,1H3,(H2,32,33)(H,34,35)(H,37,38)/t17-/m1/s1
InChIKeySLYLWHMFBAPXSP-QGZVFWFLSA-N
MW509.54 g/mol
LogP5.42
Rot. Bonds9

About 2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid

2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 160872628) has the molecular formula C29H24FN5O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is 2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
PubChem CID160872628
Molecular FormulaC29H24FN5O3
Molecular Weight509.54 g/mol
Exact Mass509.19
IUPAC Name2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
SMILESC[C@H](CC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(C(=O)O)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H24FN5O3/c1-17(20-6-8-23(30)9-7-20)10-26(36)24-11-19(13-31)15-35-28(24)34-14-18-2-4-21(5-3-18)22-12-25(29(37)38)27(32)33-16-22/h2-9,11-12,15-17H,10,14H2,1H3,(H2,32,33)(H,34,35)(H,37,38)/t17-/m1/s1
InChIKeySLYLWHMFBAPXSP-QGZVFWFLSA-N
XLogP5.42
TPSA141.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (CID 160872628) is 2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid is C[C@H](CC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(C(=O)O)c2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is SLYLWHMFBAPXSP-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H24FN5O3/c1-17(20-6-8-23(30)9-7-20)10-26(36)24-11-19(13-31)15-35-28(24)34-14-18-2-4-21(5-3-18)22-12-25(29(37)38)27(32)33-16-22/h2-9,11-12,15-17H,10,14H2,1H3,(H2,32,33)(H,34,35)(H,37,38)/t17-/m1/s1.
What are the key properties of 2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid?
2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 509.54 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 160872628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).