3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane

C27H31ClF3N7O3 — CID 144652593

About 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane

3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane (PubChem CID 144652593) has the molecular formula C27H31ClF3N7O3 and a molecular weight of 594.04 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane.

Molecular Properties

• Compound Name: 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane
• PubChem CID: 144652593
• Molecular Formula: C27H31ClF3N7O3
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.21
• IUPAC Name: 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane
• SMILES: CC1CCCCC1.Cn1c(N2CCCC2COC(F)(F)F)nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c21
• InChI: InChI=1S/C20H17ClF3N7O3.C7H14/c1-30-16-13(27-18(30)31-4-2-3-12(31)9-33-20(22,23)24)6-14(17-28-19(32)34-29-17)26-15(16)10-5-11(21)8-25-7-10;1-7-5-3-2-4-6-7/h5-8,12H,2-4,9H2,1H3,(H,28,29,32);7H,2-6H2,1H3
• InChIKey: IKXJNNMFCBQOAQ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 114.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane?

The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane (CID 144652593) is 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane.

What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane?

The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane is CC1CCCCC1.Cn1c(N2CCCC2COC(F)(F)F)nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c21.

What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane?

The InChIKey is IKXJNNMFCBQOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N7O3.C7H14/c1-30-16-13(27-18(30)31-4-2-3-12(31)9-33-20(22,23)24)6-14(17-28-19(32)34-29-17)26-15(16)10-5-11(21)8-25-7-10;1-7-5-3-2-4-6-7/h5-8,12H,2-4,9H2,1H3,(H,28,29,32);7H,2-6H2,1H3.

What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane?

3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane has a molecular weight of 594.04 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-chloro-3-pyridinyl)-3-methyl-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;methylcyclohexane is sourced from PubChem (CID 144652593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).