5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C21H23ClFN5O2 — CID 142971284

IUPAC5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C21H23ClFN5O2/c1-2-24-7-8-25-20(29)16(9-13-3-5-15(23)6-4-13)28-21(30)17-10-14-11-19(22)26-12-18(14)27-17/h3-6,10-12,16,24,27H,2,7-9H2,1H3,(H,25,29)(H,28,30)/t16-/m0/s1
InChIKeyKLDWNXJHKXJVNU-INIZCTEOSA-N
MW431.90 g/mol
LogP2.42
Rot. Bonds9

About 5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 142971284) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID142971284
Molecular FormulaC21H23ClFN5O2
Molecular Weight431.90 g/mol
Exact Mass431.15
IUPAC Name5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C21H23ClFN5O2/c1-2-24-7-8-25-20(29)16(9-13-3-5-15(23)6-4-13)28-21(30)17-10-14-11-19(22)26-12-18(14)27-17/h3-6,10-12,16,24,27H,2,7-9H2,1H3,(H,25,29)(H,28,30)/t16-/m0/s1
InChIKeyKLDWNXJHKXJVNU-INIZCTEOSA-N
XLogP2.42
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 59753673
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-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753653
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
[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)-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
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)-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
(2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 59753658
5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753621

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 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) is 5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is KLDWNXJHKXJVNU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23ClFN5O2/c1-2-24-7-8-25-20(29)16(9-13-3-5-15(23)6-4-13)28-21(30)17-10-14-11-19(22)26-12-18(14)27-17/h3-6,10-12,16,24,27H,2,7-9H2,1H3,(H,25,29)(H,28,30)/t16-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 431.90 g/mol, XLogP of 2.42, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 142971284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).