3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide

C18H20Cl2N4O2 — CID 155550408

IUPAC3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCOCCC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIInChI=1S/C18H20Cl2N4O2/c1-26-8-3-2-6-14-16(20)15-12(19)9-13(17(21)25)23-18(15)24(14)11-5-4-7-22-10-11/h9,11,22H,3-5,7-8,10H2,1H3,(H2,21,25)/t11-/m0/s1
InChIKeyNEBCCMOWOJKFFS-NSHDSACASA-N
MW395.29 g/mol
LogP2.75
Rot. Bonds4

About 3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide

3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 155550408) has the molecular formula C18H20Cl2N4O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is 3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID155550408
Molecular FormulaC18H20Cl2N4O2
Molecular Weight395.29 g/mol
Exact Mass394.10
IUPAC Name3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCOCCC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIInChI=1S/C18H20Cl2N4O2/c1-26-8-3-2-6-14-16(20)15-12(19)9-13(17(21)25)23-18(15)24(14)11-5-4-7-22-10-11/h9,11,22H,3-5,7-8,10H2,1H3,(H2,21,25)/t11-/m0/s1
InChIKeyNEBCCMOWOJKFFS-NSHDSACASA-N
XLogP2.75
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 154815605
4-Chloranyl-1-Methyl-2-[4-(4-Methylpiperazin-1-Yl)phenyl]pyrrolo[2,3-B]pyridine-6-Carboxamide
CID 129012056
pan-PIM Inhibitor CS11
CID 133080605
1-(Azepan-4-yl)-3,4-dichloro-2-iodopyrrolo[2,3-b]pyridine-6-carboxamide
CID 137631416
1-(4-Aminocyclohexyl)-3,4-dichloro-2-iodopyrrolo[2,3-b]pyridine-6-carboxamide
CID 137638179
3,4-Dichloro-2-iodo-1-piperidin-3-ylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 137647783
3,4-Dichloro-2-cyclopropyl-1-piperidin-3-ylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 137648598
3,4-Dichloro-2-iodo-1-(pyrrolidin-3-ylmethyl)pyrrolo[2,3-b]pyridine-6-carboxamide
CID 137654724
1-(3-Aminocyclohexyl)-3,4-dichloro-2-iodopyrrolo[2,3-b]pyridine-6-carboxamide
CID 137655925
3,4-Dichloro-2-(2-cyclopropylethynyl)-1-piperidin-3-ylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 137659327
3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 155519799
3,4-dichloro-2-(2-cyclopropylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 155560079

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide (CID 155550408) is 3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide is COCCC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1.
What is the InChIKey of 3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is NEBCCMOWOJKFFS-NSHDSACASA-N. The full InChI is InChI=1S/C18H20Cl2N4O2/c1-26-8-3-2-6-14-16(20)15-12(19)9-13(17(21)25)23-18(15)24(14)11-5-4-7-22-10-11/h9,11,22H,3-5,7-8,10H2,1H3,(H2,21,25)/t11-/m0/s1.
What are the key properties of 3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 395.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-(4-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 155550408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).