(2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid

C24H19FN6O3 — CID 142463006

IUPAC(2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cn1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H19FN6O3/c25-16-9-17-18(12-28-21(17)27-11-16)22-26-10-15-6-7-31(23(15)30-22)13-20(32)29-19(24(33)34)8-14-4-2-1-3-5-14/h1-7,9-12,19H,8,13H2,(H,27,28)(H,29,32)(H,33,34)/t19-/m0/s1
InChIKeyHOBZQDCIIAGPJZ-IBGZPJMESA-N
MW458.45 g/mol
LogP2.93
Rot. Bonds7

About (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 142463006) has the molecular formula C24H19FN6O3 and a molecular weight of 458.45 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID142463006
Molecular FormulaC24H19FN6O3
Molecular Weight458.45 g/mol
Exact Mass458.15
IUPAC Name(2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cn1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H19FN6O3/c25-16-9-17-18(12-28-21(17)27-11-16)22-26-10-15-6-7-31(23(15)30-22)13-20(32)29-19(24(33)34)8-14-4-2-1-3-5-14/h1-7,9-12,19H,8,13H2,(H,27,28)(H,29,32)(H,33,34)/t19-/m0/s1
InChIKeyHOBZQDCIIAGPJZ-IBGZPJMESA-N
XLogP2.93
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid (CID 142463006) is (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid is O=C(Cn1ccc2cnc(-c3c[nH]c4ncc(F)cc34)nc21)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is HOBZQDCIIAGPJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19FN6O3/c25-16-9-17-18(12-28-21(17)27-11-16)22-26-10-15-6-7-31(23(15)30-22)13-20(32)29-19(24(33)34)8-14-4-2-1-3-5-14/h1-7,9-12,19H,8,13H2,(H,27,28)(H,29,32)(H,33,34)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 458.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 142463006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).