2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C19H16F6N4O4S — CID 146541035

IUPAC2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCn1c(-c2ncc(C(F)(F)F)cc2S(=O)(=O)CCC2OCCO2)nc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C19H16F6N4O4S/c1-29-16-12(6-10(9-27-16)18(20,21)22)28-17(29)15-13(7-11(8-26-15)19(23,24)25)34(30,31)5-2-14-32-3-4-33-14/h6-9,14H,2-5H2,1H3
InChIKeyOAJCTQRIWCTUFH-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.60
Rot. Bonds5

About 2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 146541035) has the molecular formula C19H16F6N4O4S and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID146541035
Molecular FormulaC19H16F6N4O4S
Molecular Weight510.42 g/mol
Exact Mass510.08
IUPAC Name2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCn1c(-c2ncc(C(F)(F)F)cc2S(=O)(=O)CCC2OCCO2)nc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C19H16F6N4O4S/c1-29-16-12(6-10(9-27-16)18(20,21)22)28-17(29)15-13(7-11(8-26-15)19(23,24)25)34(30,31)5-2-14-32-3-4-33-14/h6-9,14H,2-5H2,1H3
InChIKeyOAJCTQRIWCTUFH-UHFFFAOYSA-N
XLogP3.60
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 146541035) is 2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is Cn1c(-c2ncc(C(F)(F)F)cc2S(=O)(=O)CCC2OCCO2)nc2cc(C(F)(F)F)cnc21.
What is the InChIKey of 2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is OAJCTQRIWCTUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N4O4S/c1-29-16-12(6-10(9-27-16)18(20,21)22)28-17(29)15-13(7-11(8-26-15)19(23,24)25)34(30,31)5-2-14-32-3-4-33-14/h6-9,14H,2-5H2,1H3.
What are the key properties of 2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 510.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 146541035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).