3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide

C27H23N7O — CID 121259134

IUPAC3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nccnc1N)c1cc2cccc(C#Cc3cnn(C)c3)c2n1-c1ccccc1
InChIInChI=1S/C27H23N7O/c1-18(32-27(35)24-26(28)30-14-13-29-24)23-15-21-8-6-7-20(12-11-19-16-31-33(2)17-19)25(21)34(23)22-9-4-3-5-10-22/h3-10,13-18H,1-2H3,(H2,28,30)(H,32,35)/t18-/m1/s1
InChIKeyINZRJAQJTXAAMH-GOSISDBHSA-N
MW461.53 g/mol
LogP3.63
Rot. Bonds4

About 3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 121259134) has the molecular formula C27H23N7O and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide
PubChem CID121259134
Molecular FormulaC27H23N7O
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nccnc1N)c1cc2cccc(C#Cc3cnn(C)c3)c2n1-c1ccccc1
InChIInChI=1S/C27H23N7O/c1-18(32-27(35)24-26(28)30-14-13-29-24)23-15-21-8-6-7-20(12-11-19-16-31-33(2)17-19)25(21)34(23)22-9-4-3-5-10-22/h3-10,13-18H,1-2H3,(H2,28,30)(H,32,35)/t18-/m1/s1
InChIKeyINZRJAQJTXAAMH-GOSISDBHSA-N
XLogP3.63
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 121259132
3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide
CID 121259472
3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118004265
3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 121259673
3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide
CID 121258986
3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
CID 123738786
N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide
CID 118004081
3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 134295330
3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide
CID 121260162
7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 121259263
2-amino-5,7-dimethyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118033256
3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
CID 118004083

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide (CID 121259134) is 3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nccnc1N)c1cc2cccc(C#Cc3cnn(C)c3)c2n1-c1ccccc1.
What is the InChIKey of 3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide?
The InChIKey is INZRJAQJTXAAMH-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23N7O/c1-18(32-27(35)24-26(28)30-14-13-29-24)23-15-21-8-6-7-20(12-11-19-16-31-33(2)17-19)25(21)34(23)22-9-4-3-5-10-22/h3-10,13-18H,1-2H3,(H2,28,30)(H,32,35)/t18-/m1/s1.
What are the key properties of 3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide?
3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 121259134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).