3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide

C20H18FN5OS — CID 71555236

IUPAC3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(F)cc1)NCCNC(=S)NCc1ccnc2[nH]ccc12
InChIInChI=1S/C20H18FN5OS/c21-16-4-1-14(2-5-16)3-6-18(27)22-11-12-25-20(28)26-13-15-7-9-23-19-17(15)8-10-24-19/h1-2,4-5,7-10H,11-13H2,(H,22,27)(H,23,24)(H2,25,26,28)
InChIKeyZWKUQKUFPJCBRQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.83
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide

3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide (PubChem CID 71555236) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide
PubChem CID71555236
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide
SMILESO=C(C#Cc1ccc(F)cc1)NCCNC(=S)NCc1ccnc2[nH]ccc12
InChIInChI=1S/C20H18FN5OS/c21-16-4-1-14(2-5-16)3-6-18(27)22-11-12-25-20(28)26-13-15-7-9-23-19-17(15)8-10-24-19/h1-2,4-5,7-10H,11-13H2,(H,22,27)(H,23,24)(H2,25,26,28)
InChIKeyZWKUQKUFPJCBRQ-UHFFFAOYSA-N
XLogP1.83
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzamide
CID 134793219
3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide
CID 71555745
2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
CID 167824179
1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea
CID 71554929
N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide
CID 123371315
N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)quinoline-2-carboxamide
CID 134791858
1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one
CID 162054535
N-ethyl-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
CID 166358840
3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one
CID 71555000
N-methyl-N-[[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)phenyl]methyl]acetamide
CID 166358700
3-cyclopropyl-N-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamoylamino)methyl]phenyl]prop-2-ynamide
CID 71555520
1-(4-cyanophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;hydrochloride
CID 68750831

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide (CID 71555236) is 3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide is O=C(C#Cc1ccc(F)cc1)NCCNC(=S)NCc1ccnc2[nH]ccc12.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide?
The InChIKey is ZWKUQKUFPJCBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c21-16-4-1-14(2-5-16)3-6-18(27)22-11-12-25-20(28)26-13-15-7-9-23-19-17(15)8-10-24-19/h1-2,4-5,7-10H,11-13H2,(H,22,27)(H,23,24)(H2,25,26,28).
What are the key properties of 3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide?
3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide has a molecular weight of 395.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide is sourced from PubChem (CID 71555236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).