2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid

C22H23BrN6O3 — CID 87801003

IUPAC2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(NC(=O)c3cc(Nc4cnc(Br)cn4)n[nH]3)cc2)CC1
InChIInChI=1S/C22H23BrN6O3/c23-18-11-25-20(12-24-18)27-19-10-17(28-29-19)22(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)9-21(30)31/h5-8,10-14H,1-4,9H2,(H,26,32)(H,30,31)(H2,25,27,28,29)
InChIKeyVMJKOGCTSLGYPD-UHFFFAOYSA-N
MW499.37 g/mol
LogP4.71
Rot. Bonds7

About 2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid

2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid (PubChem CID 87801003) has the molecular formula C22H23BrN6O3 and a molecular weight of 499.37 g/mol. Its IUPAC name is 2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid
PubChem CID87801003
Molecular FormulaC22H23BrN6O3
Molecular Weight499.37 g/mol
Exact Mass498.10
IUPAC Name2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(NC(=O)c3cc(Nc4cnc(Br)cn4)n[nH]3)cc2)CC1
InChIInChI=1S/C22H23BrN6O3/c23-18-11-25-20(12-24-18)27-19-10-17(28-29-19)22(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)9-21(30)31/h5-8,10-14H,1-4,9H2,(H,26,32)(H,30,31)(H2,25,27,28,29)
InChIKeyVMJKOGCTSLGYPD-UHFFFAOYSA-N
XLogP4.71
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid (CID 87801003) is 2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(NC(=O)c3cc(Nc4cnc(Br)cn4)n[nH]3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
The InChIKey is VMJKOGCTSLGYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O3/c23-18-11-25-20(12-24-18)27-19-10-17(28-29-19)22(32)26-16-7-5-15(6-8-16)14-3-1-13(2-4-14)9-21(30)31/h5-8,10-14H,1-4,9H2,(H,26,32)(H,30,31)(H2,25,27,28,29).
What are the key properties of 2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid has a molecular weight of 499.37 g/mol, XLogP of 4.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3-[(5-bromopyrazin-2-yl)amino]-1H-pyrazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 87801003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).