N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide

C20H18ClN5O2 — CID 71555077

IUPACN-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(Cl)c23)c1
InChIInChI=1S/C20H18ClN5O2/c1-2-4-17(27)26-15-6-3-5-13(9-15)10-24-20(28)25-11-14-7-8-22-19-18(14)16(21)12-23-19/h3,5-9,12H,10-11H2,1H3,(H,22,23)(H,26,27)(H2,24,25,28)
InChIKeyFJEUYRJHMVRNOB-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.18
Rot. Bonds5

About N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide

N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide (PubChem CID 71555077) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide
PubChem CID71555077
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC NameN-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(Cl)c23)c1
InChIInChI=1S/C20H18ClN5O2/c1-2-4-17(27)26-15-6-3-5-13(9-15)10-24-20(28)25-11-14-7-8-22-19-18(14)16(21)12-23-19/h3,5-9,12H,10-11H2,1H3,(H,22,23)(H,26,27)(H2,24,25,28)
InChIKeyFJEUYRJHMVRNOB-UHFFFAOYSA-N
XLogP3.18
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide?
The IUPAC name of N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide (CID 71555077) is N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide.
What is the SMILES notation for N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide?
The canonical SMILES for N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide is CC#CC(=O)Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(Cl)c23)c1.
What is the InChIKey of N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide?
The InChIKey is FJEUYRJHMVRNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-2-4-17(27)26-15-6-3-5-13(9-15)10-24-20(28)25-11-14-7-8-22-19-18(14)16(21)12-23-19/h3,5-9,12H,10-11H2,1H3,(H,22,23)(H,26,27)(H2,24,25,28).
What are the key properties of N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide?
N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide has a molecular weight of 395.85 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide is sourced from PubChem (CID 71555077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).