N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

C20H19F2N9O — CID 169273972

IUPACN-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESCC1(c2cn[nH]n2)CCN(c2nnc(-c3cnc(NCc4cc(F)cc(F)c4)nc3)o2)C1
InChIInChI=1S/C20H19F2N9O/c1-20(16-10-26-30-27-16)2-3-31(11-20)19-29-28-17(32-19)13-8-24-18(25-9-13)23-7-12-4-14(21)6-15(22)5-12/h4-6,8-10H,2-3,7,11H2,1H3,(H,23,24,25)(H,26,27,30)
InChIKeyAWFFOZLDHIJHCP-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.70
Rot. Bonds6

About N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (PubChem CID 169273972) has the molecular formula C20H19F2N9O and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
PubChem CID169273972
Molecular FormulaC20H19F2N9O
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC NameN-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESCC1(c2cn[nH]n2)CCN(c2nnc(-c3cnc(NCc4cc(F)cc(F)c4)nc3)o2)C1
InChIInChI=1S/C20H19F2N9O/c1-20(16-10-26-30-27-16)2-3-31(11-20)19-29-28-17(32-19)13-8-24-18(25-9-13)23-7-12-4-14(21)6-15(22)5-12/h4-6,8-10H,2-3,7,11H2,1H3,(H,23,24,25)(H,26,27,30)
InChIKeyAWFFOZLDHIJHCP-UHFFFAOYSA-N
XLogP2.70
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (CID 169273972) is N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is CC1(c2cn[nH]n2)CCN(c2nnc(-c3cnc(NCc4cc(F)cc(F)c4)nc3)o2)C1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The InChIKey is AWFFOZLDHIJHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N9O/c1-20(16-10-26-30-27-16)2-3-31(11-20)19-29-28-17(32-19)13-8-24-18(25-9-13)23-7-12-4-14(21)6-15(22)5-12/h4-6,8-10H,2-3,7,11H2,1H3,(H,23,24,25)(H,26,27,30).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine has a molecular weight of 439.43 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-5-[5-[3-methyl-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 169273972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).