(2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid

C26H32BrFN6O3 — CID 67955411

IUPAC(2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C)CN(Cc2cc(F)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CCN1C(=O)O
InChIInChI=1S/C26H32BrFN6O3/c1-25(2,3)26(4)15-32(9-10-33(26)24(35)36)14-17-11-18(28)12-29-23(17)37-20-8-7-19-22(21(20)27)30-31-34(19)13-16-5-6-16/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H,35,36)/t26-/m0/s1
InChIKeyUAUAEYFWMOYMIW-SANMLTNESA-N
MW575.48 g/mol
LogP5.53
Rot. Bonds6

About (2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid

(2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid (PubChem CID 67955411) has the molecular formula C26H32BrFN6O3 and a molecular weight of 575.48 g/mol. Its IUPAC name is (2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
PubChem CID67955411
Molecular FormulaC26H32BrFN6O3
Molecular Weight575.48 g/mol
Exact Mass574.17
IUPAC Name(2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C)CN(Cc2cc(F)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CCN1C(=O)O
InChIInChI=1S/C26H32BrFN6O3/c1-25(2,3)26(4)15-32(9-10-33(26)24(35)36)14-17-11-18(28)12-29-23(17)37-20-8-7-19-22(21(20)27)30-31-34(19)13-16-5-6-16/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H,35,36)/t26-/m0/s1
InChIKeyUAUAEYFWMOYMIW-SANMLTNESA-N
XLogP5.53
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid (CID 67955411) is (2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid is CC(C)(C)[C@]1(C)CN(Cc2cc(F)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CCN1C(=O)O.
What is the InChIKey of (2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The InChIKey is UAUAEYFWMOYMIW-SANMLTNESA-N. The full InChI is InChI=1S/C26H32BrFN6O3/c1-25(2,3)26(4)15-32(9-10-33(26)24(35)36)14-17-11-18(28)12-29-23(17)37-20-8-7-19-22(21(20)27)30-31-34(19)13-16-5-6-16/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H,35,36)/t26-/m0/s1.
What are the key properties of (2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
(2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid has a molecular weight of 575.48 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67955411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).