3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one

C27H32ClN7O3 — CID 136634440

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCOC[C@@H]1CCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C27H32ClN7O3/c1-16-5-7-17(8-6-16)14-35-24-21(31-26(35)34-9-3-4-20(34)15-37-2)11-22(25-32-27(36)38-33-25)30-23(24)18-10-19(28)13-29-12-18/h10-13,16-17,20H,3-9,14-15H2,1-2H3,(H,32,33,36)/t16?,17?,20-/m0/s1
InChIKeyPOBWDEDCQNMNEF-UHYCVJNDSA-N
MW538.05 g/mol
LogP4.93
Rot. Bonds7

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

3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136634440) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136634440
Molecular FormulaC27H32ClN7O3
Molecular Weight538.05 g/mol
Exact Mass537.23
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCOC[C@@H]1CCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C27H32ClN7O3/c1-16-5-7-17(8-6-16)14-35-24-21(31-26(35)34-9-3-4-20(34)15-37-2)11-22(25-32-27(36)38-33-25)30-23(24)18-10-19(28)13-29-12-18/h10-13,16-17,20H,3-9,14-15H2,1-2H3,(H,32,33,36)/t16?,17?,20-/m0/s1
InChIKeyPOBWDEDCQNMNEF-UHYCVJNDSA-N
XLogP4.93
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one (CID 136634440) is 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is COC[C@@H]1CCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is POBWDEDCQNMNEF-UHYCVJNDSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c1-16-5-7-17(8-6-16)14-35-24-21(31-26(35)34-9-3-4-20(34)15-37-2)11-22(25-32-27(36)38-33-25)30-23(24)18-10-19(28)13-29-12-18/h10-13,16-17,20H,3-9,14-15H2,1-2H3,(H,32,33,36)/t16?,17?,20-/m0/s1.
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 538.05 g/mol, XLogP of 4.93, 7 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)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136634440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).