methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate

C25H21FN6O3 — CID 142463022

IUPACmethyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc2c(-c3c[nH]c4ncc(F)cc34)ncnc21
InChIInChI=1S/C25H21FN6O3/c1-35-25(34)20(9-15-5-3-2-4-6-15)31-21(33)13-32-8-7-17-22(29-14-30-24(17)32)19-12-28-23-18(19)10-16(26)11-27-23/h2-8,10-12,14,20H,9,13H2,1H3,(H,27,28)(H,31,33)/t20-/m0/s1
InChIKeyIWOFNSGHRQJKGK-FQEVSTJZSA-N
MW472.48 g/mol
LogP3.01
Rot. Bonds7

About methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 142463022) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate
PubChem CID142463022
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Namemethyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc2c(-c3c[nH]c4ncc(F)cc34)ncnc21
InChIInChI=1S/C25H21FN6O3/c1-35-25(34)20(9-15-5-3-2-4-6-15)31-21(33)13-32-8-7-17-22(29-14-30-24(17)32)19-12-28-23-18(19)10-16(26)11-27-23/h2-8,10-12,14,20H,9,13H2,1H3,(H,27,28)(H,31,33)/t20-/m0/s1
InChIKeyIWOFNSGHRQJKGK-FQEVSTJZSA-N
XLogP3.01
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

N-ethyl-4-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137634895
N-(oxetan-3-yl)-4-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137645843
N-ethyl-4-(3-phenylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137650313
N-(oxetan-3-yl)-4-(2-pyridin-2-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137655665
N-ethyl-4-(2-pyridin-2-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137661938
ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate
CID 10836636
ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate
CID 11102652
(4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)(2-phenylpyrrolidin-1-yl)methanone
CID 11596252
4-amino-N-[1-(4-fluorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 57750418
N-[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 164624385
3,5-difluoro-N-[(1S)-2-methoxy-1-phenylethyl]-4-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]benzamide
CID 127053799
SARS-CoV-2 nsp3-IN-1
CID 164887592

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate (CID 142463022) is methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc2c(-c3c[nH]c4ncc(F)cc34)ncnc21.
What is the InChIKey of methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is IWOFNSGHRQJKGK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-35-25(34)20(9-15-5-3-2-4-6-15)31-21(33)13-32-8-7-17-22(29-14-30-24(17)32)19-12-28-23-18(19)10-16(26)11-27-23/h2-8,10-12,14,20H,9,13H2,1H3,(H,27,28)(H,31,33)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 472.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 142463022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).