5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine

C25H26BrFN6O — CID 167278839

IUPAC5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine
SMILESCc1ncc(Br)cc1O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1Cc1cnn(CC2CC2)c1
InChIInChI=1S/C25H26BrFN6O/c1-15-24(9-19(26)12-28-15)34-16(2)22-10-20(27)6-7-21(22)25-23(30-32(3)31-25)8-18-11-29-33(14-18)13-17-4-5-17/h6-7,9-12,14,16-17H,4-5,8,13H2,1-3H3/t16-/m1/s1
InChIKeyOTCMDGQAXSRSQV-MRXNPFEDSA-N
MW525.43 g/mol
LogP5.42
Rot. Bonds8

About 5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine

5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine (PubChem CID 167278839) has the molecular formula C25H26BrFN6O and a molecular weight of 525.43 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine.

Molecular Properties

Compound Name5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine
PubChem CID167278839
Molecular FormulaC25H26BrFN6O
Molecular Weight525.43 g/mol
Exact Mass524.13
IUPAC Name5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine
SMILESCc1ncc(Br)cc1O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1Cc1cnn(CC2CC2)c1
InChIInChI=1S/C25H26BrFN6O/c1-15-24(9-19(26)12-28-15)34-16(2)22-10-20(27)6-7-21(22)25-23(30-32(3)31-25)8-18-11-29-33(14-18)13-17-4-5-17/h6-7,9-12,14,16-17H,4-5,8,13H2,1-3H3/t16-/m1/s1
InChIKeyOTCMDGQAXSRSQV-MRXNPFEDSA-N
XLogP5.42
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine
CID 167278882
5-bromo-3-[(1R)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718570
2-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]propan-2-ol
CID 169193040
5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine
CID 166560228
5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]pyrazin-2-amine
CID 166560048
5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine
CID 169193065
[(1S)-1-[2-[5-[(1-ethylpyrazol-4-yl)methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethyl] methanesulfonate
CID 176507670
5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 166560122
5-bromo-3-[(1R)-1-[2-[3-[[3-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 166560258
4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole
CID 166560267
2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 170973414
5-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-4-[(1-ethylpyrazol-4-yl)methyl]-2-methyl-1,3-oxazole
CID 166559805

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine?
The IUPAC name of 5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine (CID 167278839) is 5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine.
What is the SMILES notation for 5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine?
The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine is Cc1ncc(Br)cc1O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1Cc1cnn(CC2CC2)c1.
What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine?
The InChIKey is OTCMDGQAXSRSQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26BrFN6O/c1-15-24(9-19(26)12-28-15)34-16(2)22-10-20(27)6-7-21(22)25-23(30-32(3)31-25)8-18-11-29-33(14-18)13-17-4-5-17/h6-7,9-12,14,16-17H,4-5,8,13H2,1-3H3/t16-/m1/s1.
What are the key properties of 5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine?
5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine has a molecular weight of 525.43 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1R)-1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-2-methyltriazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine is sourced from PubChem (CID 167278839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).