VX 509

C18H19F3N6O — CID 59422203

IUPAC(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC[C@](C)(C(=O)NCC(F)(F)F)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3
InChIInChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
InChIKeyASUGUQWIHMTFJL-QGZVFWFLSA-N
MW392.40 g/mol
LogP3.10
Rot. Bonds6

About VX 509

VX 509 (PubChem CID 59422203) has the molecular formula C18H19F3N6O and a molecular weight of 392.40 g/mol. Its IUPAC name is (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameVX 509
PubChem CID59422203
Molecular FormulaC18H19F3N6O
Molecular Weight392.40 g/mol
Exact Mass392.16
IUPAC Name(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC[C@](C)(C(=O)NCC(F)(F)F)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3
InChIInChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
InChIKeyASUGUQWIHMTFJL-QGZVFWFLSA-N
XLogP3.10
TPSA95.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity548

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of VX 509?
The IUPAC name of VX 509 (CID 59422203) is (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for VX 509?
The canonical SMILES for VX 509 is CC[C@](C)(C(=O)NCC(F)(F)F)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3.
What is the InChIKey of VX 509?
The InChIKey is ASUGUQWIHMTFJL-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1.
What are the key properties of VX 509?
VX 509 has a molecular weight of 392.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for VX 509 is sourced from PubChem (CID 59422203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).