3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile

C24H16ClF4N6O3S+ — CID 171903400

IUPAC3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3=[N+](CCC#N)C(=O)N(c4cncc5nc(C(F)(F)F)n(C)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C24H16ClF4N6O3S/c1-33-19-14(32-22(33)24(27,28)29)9-31-10-16(19)35-21(36)20-15(34(23(35)37)5-3-4-30)8-18(39-20)11-6-17(38-2)13(26)7-12(11)25/h6-10,20H,3,5H2,1-2H3/q+1
InChIKeyQQEGKFPHUMRIJP-UHFFFAOYSA-N
MW579.94 g/mol
LogP4.78
Rot. Bonds5

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile (PubChem CID 171903400) has the molecular formula C24H16ClF4N6O3S+ and a molecular weight of 579.94 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile
PubChem CID171903400
Molecular FormulaC24H16ClF4N6O3S+
Molecular Weight579.94 g/mol
Exact Mass579.06
IUPAC Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3=[N+](CCC#N)C(=O)N(c4cncc5nc(C(F)(F)F)n(C)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C24H16ClF4N6O3S/c1-33-19-14(32-22(33)24(27,28)29)9-31-10-16(19)35-21(36)20-15(34(23(35)37)5-3-4-30)8-18(39-20)11-6-17(38-2)13(26)7-12(11)25/h6-10,20H,3,5H2,1-2H3/q+1
InChIKeyQQEGKFPHUMRIJP-UHFFFAOYSA-N
XLogP4.78
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.94
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile (CID 171903400) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile is COc1cc(C2=CC3=[N+](CCC#N)C(=O)N(c4cncc5nc(C(F)(F)F)n(C)c45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile?
The InChIKey is QQEGKFPHUMRIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N6O3S/c1-33-19-14(32-22(33)24(27,28)29)9-31-10-16(19)35-21(36)20-15(34(23(35)37)5-3-4-30)8-18(39-20)11-6-17(38-2)13(26)7-12(11)25/h6-10,20H,3,5H2,1-2H3/q+1.
What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile?
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile has a molecular weight of 579.94 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 171903400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).