N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

C20H21ClFN5O — CID 133431257

IUPACN-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
SMILESCc1noc(-c2cccnc2NCC2CCN(C)C2c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C20H21ClFN5O/c1-12-25-20(28-26-12)15-4-3-8-23-19(15)24-11-14-7-9-27(2)18(14)13-5-6-16(21)17(22)10-13/h3-6,8,10,14,18H,7,9,11H2,1-2H3,(H,23,24)
InChIKeyDCYVJLHTBQXKAZ-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.34
Rot. Bonds5

About N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine (PubChem CID 133431257) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
PubChem CID133431257
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC NameN-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
SMILESCc1noc(-c2cccnc2NCC2CCN(C)C2c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C20H21ClFN5O/c1-12-25-20(28-26-12)15-4-3-8-23-19(15)24-11-14-7-9-27(2)18(14)13-5-6-16(21)17(22)10-13/h3-6,8,10,14,18H,7,9,11H2,1-2H3,(H,23,24)
InChIKeyDCYVJLHTBQXKAZ-UHFFFAOYSA-N
XLogP4.34
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine?
The IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine (CID 133431257) is N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine.
What is the SMILES notation for N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine?
The canonical SMILES for N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine is Cc1noc(-c2cccnc2NCC2CCN(C)C2c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine?
The InChIKey is DCYVJLHTBQXKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O/c1-12-25-20(28-26-12)15-4-3-8-23-19(15)24-11-14-7-9-27(2)18(14)13-5-6-16(21)17(22)10-13/h3-6,8,10,14,18H,7,9,11H2,1-2H3,(H,23,24).
What are the key properties of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine?
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine has a molecular weight of 401.87 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 133431257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).