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

C19H21Cl2N5O2 — CID 155566090

IUPAC3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESNC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1
InChIInChI=1S/C19H21Cl2N5O2/c20-13-8-14(18(22)27)25-19-16(13)17(21)15(4-3-12-10-24-6-7-28-12)26(19)11-2-1-5-23-9-11/h8,11-12,23-24H,1-2,5-7,9-10H2,(H2,22,27)/t11-,12?/m0/s1
InChIKeyUAFYSVAOAUUNBN-PXYINDEMSA-N
MW422.32 g/mol
LogP1.71
Rot. Bonds2

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

3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 155566090) has the molecular formula C19H21Cl2N5O2 and a molecular weight of 422.32 g/mol. Its IUPAC name is 3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID155566090
Molecular FormulaC19H21Cl2N5O2
Molecular Weight422.32 g/mol
Exact Mass421.11
IUPAC Name3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESNC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1
InChIInChI=1S/C19H21Cl2N5O2/c20-13-8-14(18(22)27)25-19-16(13)17(21)15(4-3-12-10-24-6-7-28-12)26(19)11-2-1-5-23-9-11/h8,11-12,23-24H,1-2,5-7,9-10H2,(H2,22,27)/t11-,12?/m0/s1
InChIKeyUAFYSVAOAUUNBN-PXYINDEMSA-N
XLogP1.71
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-(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-(4-hydroxypent-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 155567360
3,4-dichloro-2-(3-hydroxybut-1-ynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 155569485

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide (CID 155566090) is 3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide is NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1.
What is the InChIKey of 3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is UAFYSVAOAUUNBN-PXYINDEMSA-N. The full InChI is InChI=1S/C19H21Cl2N5O2/c20-13-8-14(18(22)27)25-19-16(13)17(21)15(4-3-12-10-24-6-7-28-12)26(19)11-2-1-5-23-9-11/h8,11-12,23-24H,1-2,5-7,9-10H2,(H2,22,27)/t11-,12?/m0/s1.
What are the key properties of 3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 422.32 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-(2-morpholin-2-ylethynyl)-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 155566090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).