N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide

C21H14FN5O2 — CID 156780184

IUPACN-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESN#Cc1cn(Cc2ccccc2F)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIInChI=1S/C21H14FN5O2/c22-17-4-2-1-3-13(17)10-27-11-14(9-23)16-7-15(5-6-19(16)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)
InChIKeyKLDXBFAJDZXXPG-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.04
Rot. Bonds4

About N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide

N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 156780184) has the molecular formula C21H14FN5O2 and a molecular weight of 387.37 g/mol. Its IUPAC name is N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID156780184
Molecular FormulaC21H14FN5O2
Molecular Weight387.37 g/mol
Exact Mass387.11
IUPAC NameN-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESN#Cc1cn(Cc2ccccc2F)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIInChI=1S/C21H14FN5O2/c22-17-4-2-1-3-13(17)10-27-11-14(9-23)16-7-15(5-6-19(16)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)
InChIKeyKLDXBFAJDZXXPG-UHFFFAOYSA-N
XLogP3.04
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-(4-(4-(2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)propyl)-1H-indole-5-carbonitrile
CID 118190850
3-(4-(4-(4-(2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)butyl)-1H-indole-5-carbonitrile
CID 118190877
3-(4-(4-(4-(4-methyl-2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)butyl)-1H-indole-5-carbonitrile
CID 118191015
3-(3-(4-(4-(4-methyl-2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)propyl)-1H-indole-5-carbonitrile
CID 118191016
2-(3-cyano-1H-indol-1-yl)-N-(3-pyridinylmethyl)acetamide
CID 894234
N-(1H-Indol-6-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 9931673
3-(5-(4-(4-(2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)pentyl)-1H-indole-5-carbonitrile
CID 118190871
3-(2-(4-(4-(2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)ethyl)-1H-indole-5-carbonitrile
CID 118190876
3-(2-(4-(4-(4-methyl-2-oxopyridin-1(2H)-yl)phenyl)piperazin-1-yl)ethyl)-1H-indole-5-carbonitrile
CID 118190897
(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide
CID 118735142
N-(3-fluoro-1-methylindol-5-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-oxoacetamide
CID 146296948
N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780173

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 156780184) is N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide is N#Cc1cn(Cc2ccccc2F)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12.
What is the InChIKey of N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is KLDXBFAJDZXXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O2/c22-17-4-2-1-3-13(17)10-27-11-14(9-23)16-7-15(5-6-19(16)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28).
What are the key properties of N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 387.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 156780184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).