[2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate

C23H31N7O4 — CID 24936421

IUPAC[2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate
SMILESCc1nn(-c2cnc(C(N)=O)c(NC3CCCCC3OC(=O)CN)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H31N7O4/c1-12-19-14(8-23(2,3)9-15(19)31)30(29-12)17-11-26-20(21(25)33)22(28-17)27-13-6-4-5-7-16(13)34-18(32)10-24/h11,13,16H,4-10,24H2,1-3H3,(H2,25,33)(H,27,28)
InChIKeyQFNFULKXEVCXHC-UHFFFAOYSA-N
MW469.55 g/mol
LogP1.45
Rot. Bonds6

About [2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate

[2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate (PubChem CID 24936421) has the molecular formula C23H31N7O4 and a molecular weight of 469.55 g/mol. Its IUPAC name is [2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate
PubChem CID24936421
Molecular FormulaC23H31N7O4
Molecular Weight469.55 g/mol
Exact Mass469.24
IUPAC Name[2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate
SMILESCc1nn(-c2cnc(C(N)=O)c(NC3CCCCC3OC(=O)CN)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H31N7O4/c1-12-19-14(8-23(2,3)9-15(19)31)30(29-12)17-11-26-20(21(25)33)22(28-17)27-13-6-4-5-7-16(13)34-18(32)10-24/h11,13,16H,4-10,24H2,1-3H3,(H2,25,33)(H,27,28)
InChIKeyQFNFULKXEVCXHC-UHFFFAOYSA-N
XLogP1.45
TPSA168.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate?
The IUPAC name of [2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate (CID 24936421) is [2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate.
What is the SMILES notation for [2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate?
The canonical SMILES for [2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate is Cc1nn(-c2cnc(C(N)=O)c(NC3CCCCC3OC(=O)CN)n2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of [2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate?
The InChIKey is QFNFULKXEVCXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4/c1-12-19-14(8-23(2,3)9-15(19)31)30(29-12)17-11-26-20(21(25)33)22(28-17)27-13-6-4-5-7-16(13)34-18(32)10-24/h11,13,16H,4-10,24H2,1-3H3,(H2,25,33)(H,27,28).
What are the key properties of [2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate?
[2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate has a molecular weight of 469.55 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-carbamoyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)pyrazin-2-yl]amino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 24936421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).