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

C25H20FN5O2 — CID 71555002

IUPACN-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(F)c23)c1
InChIInChI=1S/C25H20FN5O2/c26-21-16-28-24-23(21)19(11-12-27-24)15-30-25(33)29-14-18-7-4-8-20(13-18)31-22(32)10-9-17-5-2-1-3-6-17/h1-8,11-13,16H,14-15H2,(H,27,28)(H,31,32)(H2,29,30,33)
InChIKeySKSRZVBSLAFTQY-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.69
Rot. Bonds5

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

N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide (PubChem CID 71555002) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide
PubChem CID71555002
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC NameN-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(F)c23)c1
InChIInChI=1S/C25H20FN5O2/c26-21-16-28-24-23(21)19(11-12-27-24)15-30-25(33)29-14-18-7-4-8-20(13-18)31-22(32)10-9-17-5-2-1-3-6-17/h1-8,11-13,16H,14-15H2,(H,27,28)(H,31,32)(H2,29,30,33)
InChIKeySKSRZVBSLAFTQY-UHFFFAOYSA-N
XLogP3.69
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide
CID 71555745
3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide
CID 71555520
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
N-[(3-hydroxyphenyl)methyl]-3-phenylprop-2-ynamide
CID 54904127
N-[3-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]phenyl]acetamide
CID 86994660
3-phenyl-N-(1H-pyrrol-3-ylmethyl)prop-2-ynamide
CID 114182107
N-isoquinolin-6-yl-3-phenylprop-2-ynamide
CID 135200057
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(2-fluorophenyl)methyl]urea
CID 49467023
2-cyano-N-[3-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924113
3-[4-(benzylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375949
N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide
CID 61299084
1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea
CID 47070336

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide (CID 71555002) is N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide is O=C(C#Cc1ccccc1)Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(F)c23)c1.
What is the InChIKey of N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide?
The InChIKey is SKSRZVBSLAFTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2/c26-21-16-28-24-23(21)19(11-12-27-24)15-30-25(33)29-14-18-7-4-8-20(13-18)31-22(32)10-9-17-5-2-1-3-6-17/h1-8,11-13,16H,14-15H2,(H,27,28)(H,31,32)(H2,29,30,33).
What are the key properties of N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide?
N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide has a molecular weight of 441.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 71555002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).