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

C19H17ClFN3O3 — CID 59753673

IUPACethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C19H17ClFN3O3/c1-2-27-19(26)15(7-11-3-5-13(21)6-4-11)24-18(25)14-8-12-9-17(20)22-10-16(12)23-14/h3-6,8-10,15,23H,2,7H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyBFYGBVQESPWHEL-HNNXBMFYSA-N
MW389.81 g/mol
LogP3.26
Rot. Bonds6

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

ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 59753673) has the molecular formula C19H17ClFN3O3 and a molecular weight of 389.81 g/mol. Its IUPAC name is ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
PubChem CID59753673
Molecular FormulaC19H17ClFN3O3
Molecular Weight389.81 g/mol
Exact Mass389.09
IUPAC Nameethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C19H17ClFN3O3/c1-2-27-19(26)15(7-11-3-5-13(21)6-4-11)24-18(25)14-8-12-9-17(20)22-10-16(12)23-14/h3-6,8-10,15,23H,2,7H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyBFYGBVQESPWHEL-HNNXBMFYSA-N
XLogP3.26
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;methane
CID 159797565
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
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-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 142971284
[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate
CID 59753732
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;molecular hydrogen
CID 158230154
5-chloro-N-[(2S)-1-[4-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753643
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[methyl(oxan-4-yl)amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753713
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753529
5-chloro-N-[1-(dimethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 72979930
ethyl 2-[(6-chloro-5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 166376573
ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate
CID 87785070

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate (CID 59753673) is ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is BFYGBVQESPWHEL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17ClFN3O3/c1-2-27-19(26)15(7-11-3-5-13(21)6-4-11)24-18(25)14-8-12-9-17(20)22-10-16(12)23-14/h3-6,8-10,15,23H,2,7H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 389.81 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 59753673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).