(3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid

C24H20ClFN6O2 — CID 130227334

IUPAC(3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid
SMILESCC(C)(c1ccccn1)[C@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)c(C#N)cc1F
InChIInChI=1S/C24H20ClFN6O2/c1-24(2,18-5-3-4-6-28-18)19(9-20(33)34)31-23-17(26)7-13(10-27)21(32-23)16-12-30-22-15(16)8-14(25)11-29-22/h3-8,11-12,19H,9H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)/t19-/m0/s1
InChIKeyJUPUMSRQQQUOLP-IBGZPJMESA-N
MW478.92 g/mol
LogP4.92
Rot. Bonds7

About (3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid

(3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid (PubChem CID 130227334) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is (3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid
PubChem CID130227334
Molecular FormulaC24H20ClFN6O2
Molecular Weight478.92 g/mol
Exact Mass478.13
IUPAC Name(3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid
SMILESCC(C)(c1ccccn1)[C@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)c(C#N)cc1F
InChIInChI=1S/C24H20ClFN6O2/c1-24(2,18-5-3-4-6-28-18)19(9-20(33)34)31-23-17(26)7-13(10-27)21(32-23)16-12-30-22-15(16)8-14(25)11-29-22/h3-8,11-12,19H,9H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)/t19-/m0/s1
InChIKeyJUPUMSRQQQUOLP-IBGZPJMESA-N
XLogP4.92
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid?
The IUPAC name of (3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid (CID 130227334) is (3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid.
What is the SMILES notation for (3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid?
The canonical SMILES for (3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid is CC(C)(c1ccccn1)[C@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)c(C#N)cc1F.
What is the InChIKey of (3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid?
The InChIKey is JUPUMSRQQQUOLP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c1-24(2,18-5-3-4-6-28-18)19(9-20(33)34)31-23-17(26)7-13(10-27)21(32-23)16-12-30-22-15(16)8-14(25)11-29-22/h3-8,11-12,19H,9H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)/t19-/m0/s1.
What are the key properties of (3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid?
(3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid has a molecular weight of 478.92 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoic acid is sourced from PubChem (CID 130227334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).