N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide

C25H32F2N6O3S — CID 11541087

IUPACN-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCC1CC1CN(CC(F)F)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H32F2N6O3S/c1-16-10-19(16)14-33(15-20(26)27)22-12-18(11-21(29-22)32(3)37(4,34)35)23-30-31-24(36-23)25(2,28)13-17-8-6-5-7-9-17/h5-9,11-12,16,19-20H,10,13-15,28H2,1-4H3/t16?,19?,25-/m1/s1
InChIKeyVWSSFXKBIVVVKY-IXEKPQPNSA-N
MW534.63 g/mol
LogP3.67
Rot. Bonds11

About N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide

N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 11541087) has the molecular formula C25H32F2N6O3S and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID11541087
Molecular FormulaC25H32F2N6O3S
Molecular Weight534.63 g/mol
Exact Mass534.22
IUPAC NameN-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCC1CC1CN(CC(F)F)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C25H32F2N6O3S/c1-16-10-19(16)14-33(15-20(26)27)22-12-18(11-21(29-22)32(3)37(4,34)35)23-30-31-24(36-23)25(2,28)13-17-8-6-5-7-9-17/h5-9,11-12,16,19-20H,10,13-15,28H2,1-4H3/t16?,19?,25-/m1/s1
InChIKeyVWSSFXKBIVVVKY-IXEKPQPNSA-N
XLogP3.67
TPSA118.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide (CID 11541087) is N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide is CC1CC1CN(CC(F)F)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is VWSSFXKBIVVVKY-IXEKPQPNSA-N. The full InChI is InChI=1S/C25H32F2N6O3S/c1-16-10-19(16)14-33(15-20(26)27)22-12-18(11-21(29-22)32(3)37(4,34)35)23-30-31-24(36-23)25(2,28)13-17-8-6-5-7-9-17/h5-9,11-12,16,19-20H,10,13-15,28H2,1-4H3/t16?,19?,25-/m1/s1.
What are the key properties of N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 534.63 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 11541087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).