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

C17H18Cl2N4O2 — CID 155519799

IUPAC3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESNC(=O)c1cc(Cl)c2c(Cl)c(C#CCCO)n([C@H]3CCCNC3)c2n1
InChIInChI=1S/C17H18Cl2N4O2/c18-11-8-12(16(20)25)22-17-14(11)15(19)13(5-1-2-7-24)23(17)10-4-3-6-21-9-10/h8,10,21,24H,2-4,6-7,9H2,(H2,20,25)/t10-/m0/s1
InChIKeyVMXPVSNGJHSTAJ-JTQLQIEISA-N
MW381.26 g/mol
LogP2.10
Rot. Bonds3

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

3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 155519799) has the molecular formula C17H18Cl2N4O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is 3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID155519799
Molecular FormulaC17H18Cl2N4O2
Molecular Weight381.26 g/mol
Exact Mass380.08
IUPAC Name3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESNC(=O)c1cc(Cl)c2c(Cl)c(C#CCCO)n([C@H]3CCCNC3)c2n1
InChIInChI=1S/C17H18Cl2N4O2/c18-11-8-12(16(20)25)22-17-14(11)15(19)13(5-1-2-7-24)23(17)10-4-3-6-21-9-10/h8,10,21,24H,2-4,6-7,9H2,(H2,20,25)/t10-/m0/s1
InChIKeyVMXPVSNGJHSTAJ-JTQLQIEISA-N
XLogP2.10
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-methoxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 155550408
3,4-dichloro-2-(2-cyclopropylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 155560079
3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 155566090

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide (CID 155519799) is 3,4-dichloro-2-(4-hydroxybut-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-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide is NC(=O)c1cc(Cl)c2c(Cl)c(C#CCCO)n([C@H]3CCCNC3)c2n1.
What is the InChIKey of 3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is VMXPVSNGJHSTAJ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18Cl2N4O2/c18-11-8-12(16(20)25)22-17-14(11)15(19)13(5-1-2-7-24)23(17)10-4-3-6-21-9-10/h8,10,21,24H,2-4,6-7,9H2,(H2,20,25)/t10-/m0/s1.
What are the key properties of 3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 381.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-(4-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 155519799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).