ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane

C21H21FN4O3 — CID 159797565

IUPACethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane
SMILESC.CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(C#N)ncc2[nH]1
InChIInChI=1S/C20H17FN4O3.CH4/c1-2-28-20(27)17(7-12-3-5-14(21)6-4-12)25-19(26)16-9-13-8-15(10-22)23-11-18(13)24-16;/h3-6,8-9,11,17,24H,2,7H2,1H3,(H,25,26);1H4/t17-;/m0./s1
InChIKeyNJJDJGSORSESIA-LMOVPXPDSA-N
MW396.42 g/mol
LogP3.11
Rot. Bonds6

About ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane

ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane (PubChem CID 159797565) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane.

Molecular Properties

Compound Nameethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane
PubChem CID159797565
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Nameethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane
SMILESC.CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(C#N)ncc2[nH]1
InChIInChI=1S/C20H17FN4O3.CH4/c1-2-28-20(27)17(7-12-3-5-14(21)6-4-12)25-19(26)16-9-13-8-15(10-22)23-11-18(13)24-16;/h3-6,8-9,11,17,24H,2,7H2,1H3,(H,25,26);1H4/t17-;/m0./s1
InChIKeyNJJDJGSORSESIA-LMOVPXPDSA-N
XLogP3.11
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 59753658
ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 59753673
5-cyano-N-[(2S)-1-cyclopropylidene-3-(4-fluorophenyl)-1-hydroxypropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 142971298
5-cyano-N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753542
5-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 11210633
5-chloro-N-[(2S)-3-methoxy-1-oxo-1-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-(2-oxo-2-pyridin-3-ylethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-cyano-N-[(2S)-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-cyano-N-phenacyl-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 161122061
ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 59753750
5-chloro-N-[(2S)-1-[ethyl(methyl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 76852794
5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 142971284
ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 166376573
ethyl (2R)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)propanoate
CID 66813442
[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate
CID 59753732

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane?
The IUPAC name of ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane (CID 159797565) is ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane.
What is the SMILES notation for ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane?
The canonical SMILES for ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane is C.CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(C#N)ncc2[nH]1.
What is the InChIKey of ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane?
The InChIKey is NJJDJGSORSESIA-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H17FN4O3.CH4/c1-2-28-20(27)17(7-12-3-5-14(21)6-4-12)25-19(26)16-9-13-8-15(10-22)23-11-18(13)24-16;/h3-6,8-9,11,17,24H,2,7H2,1H3,(H,25,26);1H4/t17-;/m0./s1.
What are the key properties of ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane?
ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane has a molecular weight of 396.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane is sourced from PubChem (CID 159797565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).