3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile

C14H6ClF3N4 — CID 175858861

IUPAC3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile
SMILESN#Cc1cccc2c(-c3nc(Cl)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C14H6ClF3N4/c15-13-21-6-10(14(16,17)18)12(22-13)9-5-20-11-7(4-19)2-1-3-8(9)11/h1-3,5-6,20H
InChIKeyJEVQIELCTVKEPO-UHFFFAOYSA-N
MW322.68 g/mol
LogP4.17
Rot. Bonds1

About 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile

3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile (PubChem CID 175858861) has the molecular formula C14H6ClF3N4 and a molecular weight of 322.68 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile
PubChem CID175858861
Molecular FormulaC14H6ClF3N4
Molecular Weight322.68 g/mol
Exact Mass322.02
IUPAC Name3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile
SMILESN#Cc1cccc2c(-c3nc(Cl)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C14H6ClF3N4/c15-13-21-6-10(14(16,17)18)12(22-13)9-5-20-11-7(4-19)2-1-3-8(9)11/h1-3,5-6,20H
InChIKeyJEVQIELCTVKEPO-UHFFFAOYSA-N
XLogP4.17
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.68
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Sy-5609
CID 146662729
4-(1H-indol-3-yl)pyrimidin-2-amine
CID 400433
N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751812
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
7-dimethylphosphoryl-3-[2-[[(3S)-5,5-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 146662734
N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 154940270
4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162667027
3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 166630093
1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 2947810
3-{[4-(Pyrimidin-2-yl)piperazin-1-yl]methyl}-1h-indole
CID 401019
(e)-3-((2-(4,6-Dimethylpyrimidin-2-yl)hydrazono)methyl)-1h-indole
CID 135455191
4-(6-chloro-1H-indol-3-yl)pyrimidin-2-amine
CID 16751208

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile (CID 175858861) is 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile is N#Cc1cccc2c(-c3nc(Cl)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile?
The InChIKey is JEVQIELCTVKEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF3N4/c15-13-21-6-10(14(16,17)18)12(22-13)9-5-20-11-7(4-19)2-1-3-8(9)11/h1-3,5-6,20H.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile?
3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile has a molecular weight of 322.68 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile is sourced from PubChem (CID 175858861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).