N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide

C23H22N8O3 — CID 127039886

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide
SMILESC[C@H](NC(=O)c1n[nH]c2cc(NCc3cccc(NC(=O)c4cnccn4)c3)ccc12)C(N)=O
InChIInChI=1S/C23H22N8O3/c1-13(21(24)32)28-23(34)20-17-6-5-15(10-18(17)30-31-20)27-11-14-3-2-4-16(9-14)29-22(33)19-12-25-7-8-26-19/h2-10,12-13,27H,11H2,1H3,(H2,24,32)(H,28,34)(H,29,33)(H,30,31)/t13-/m0/s1
InChIKeyKGNUQGOKPGHVPF-ZDUSSCGKSA-N
MW458.48 g/mol
LogP1.82
Rot. Bonds8

About N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide (PubChem CID 127039886) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide
PubChem CID127039886
Molecular FormulaC23H22N8O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide
SMILESC[C@H](NC(=O)c1n[nH]c2cc(NCc3cccc(NC(=O)c4cnccn4)c3)ccc12)C(N)=O
InChIInChI=1S/C23H22N8O3/c1-13(21(24)32)28-23(34)20-17-6-5-15(10-18(17)30-31-20)27-11-14-3-2-4-16(9-14)29-22(33)19-12-25-7-8-26-19/h2-10,12-13,27H,11H2,1H3,(H2,24,32)(H,28,34)(H,29,33)(H,30,31)/t13-/m0/s1
InChIKeyKGNUQGOKPGHVPF-ZDUSSCGKSA-N
XLogP1.82
TPSA167.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide (CID 127039886) is N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide is C[C@H](NC(=O)c1n[nH]c2cc(NCc3cccc(NC(=O)c4cnccn4)c3)ccc12)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide?
The InChIKey is KGNUQGOKPGHVPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22N8O3/c1-13(21(24)32)28-23(34)20-17-6-5-15(10-18(17)30-31-20)27-11-14-3-2-4-16(9-14)29-22(33)19-12-25-7-8-26-19/h2-10,12-13,27H,11H2,1H3,(H2,24,32)(H,28,34)(H,29,33)(H,30,31)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 1.82, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[3-(pyrazine-2-carbonylamino)phenyl]methylamino]-1H-indazole-3-carboxamide is sourced from PubChem (CID 127039886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).