7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide

C31H25N7O — CID 121259132

IUPAC7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
SMILESC[C@@H](NC(=O)c1c(N)ncc2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2n1-c1ccccc1
InChIInChI=1S/C31H25N7O/c1-20(36-31(39)27-28-24(10-7-15-33-28)18-34-30(27)32)26-16-23-9-6-8-22(14-13-21-17-35-37(2)19-21)29(23)38(26)25-11-4-3-5-12-25/h3-12,15-20H,1-2H3,(H2,32,34)(H,36,39)/t20-/m1/s1
InChIKeyYNEAJNUAEAUONP-HXUWFJFHSA-N
MW511.59 g/mol
LogP4.78
Rot. Bonds4

About 7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide

7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide (PubChem CID 121259132) has the molecular formula C31H25N7O and a molecular weight of 511.59 g/mol. Its IUPAC name is 7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide.

Molecular Properties

Compound Name7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
PubChem CID121259132
Molecular FormulaC31H25N7O
Molecular Weight511.59 g/mol
Exact Mass511.21
IUPAC Name7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
SMILESC[C@@H](NC(=O)c1c(N)ncc2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2n1-c1ccccc1
InChIInChI=1S/C31H25N7O/c1-20(36-31(39)27-28-24(10-7-15-33-28)18-34-30(27)32)26-16-23-9-6-8-22(14-13-21-17-35-37(2)19-21)29(23)38(26)25-11-4-3-5-12-25/h3-12,15-20H,1-2H3,(H2,32,34)(H,36,39)/t20-/m1/s1
InChIKeyYNEAJNUAEAUONP-HXUWFJFHSA-N
XLogP4.78
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?
The IUPAC name of 7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide (CID 121259132) is 7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide.
What is the SMILES notation for 7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?
The canonical SMILES for 7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide is C[C@@H](NC(=O)c1c(N)ncc2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2n1-c1ccccc1.
What is the InChIKey of 7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?
The InChIKey is YNEAJNUAEAUONP-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H25N7O/c1-20(36-31(39)27-28-24(10-7-15-33-28)18-34-30(27)32)26-16-23-9-6-8-22(14-13-21-17-35-37(2)19-21)29(23)38(26)25-11-4-3-5-12-25/h3-12,15-20H,1-2H3,(H2,32,34)(H,36,39)/t20-/m1/s1.
What are the key properties of 7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?
7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 121259132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).