N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide

C47H32N10O2 — CID 69074887

IUPACN-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide
SMILESN#Cc1cccc(NC(=O)c2n[nH]c3ccc(-c4cncc5ccccc45)cc23)c1.O=C(NCc1cccnc1)c1n[nH]c2ccc(-c3cncc4ccccc34)cc12
InChIInChI=1S/C24H15N5O.C23H17N5O/c25-12-15-4-3-6-18(10-15)27-24(30)23-20-11-16(8-9-22(20)28-29-23)21-14-26-13-17-5-1-2-7-19(17)21;29-23(26-12-15-4-3-9-24-11-15)22-19-10-16(7-8-21(19)27-28-22)20-14-25-13-17-5-1-2-6-18(17)20/h1-11,13-14H,(H,27,30)(H,28,29);1-11,13-14H,12H2,(H,26,29)(H,27,28)
InChIKeyRDEPXLYPMWFZQR-UHFFFAOYSA-N
MW768.84 g/mol
LogP9.01
Rot. Bonds7

About N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide

N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide (PubChem CID 69074887) has the molecular formula C47H32N10O2 and a molecular weight of 768.84 g/mol. Its IUPAC name is N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide
PubChem CID69074887
Molecular FormulaC47H32N10O2
Molecular Weight768.84 g/mol
Exact Mass768.27
IUPAC NameN-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide
SMILESN#Cc1cccc(NC(=O)c2n[nH]c3ccc(-c4cncc5ccccc45)cc23)c1.O=C(NCc1cccnc1)c1n[nH]c2ccc(-c3cncc4ccccc34)cc12
InChIInChI=1S/C24H15N5O.C23H17N5O/c25-12-15-4-3-6-18(10-15)27-24(30)23-20-11-16(8-9-22(20)28-29-23)21-14-26-13-17-5-1-2-7-19(17)21;29-23(26-12-15-4-3-9-24-11-15)22-19-10-16(7-8-21(19)27-28-22)20-14-25-13-17-5-1-2-6-18(17)20/h1-11,13-14H,(H,27,30)(H,28,29);1-11,13-14H,12H2,(H,26,29)(H,27,28)
InChIKeyRDEPXLYPMWFZQR-UHFFFAOYSA-N
XLogP9.01
TPSA178.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.84
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide (CID 69074887) is N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide is N#Cc1cccc(NC(=O)c2n[nH]c3ccc(-c4cncc5ccccc45)cc23)c1.O=C(NCc1cccnc1)c1n[nH]c2ccc(-c3cncc4ccccc34)cc12.
What is the InChIKey of N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide?
The InChIKey is RDEPXLYPMWFZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5O.C23H17N5O/c25-12-15-4-3-6-18(10-15)27-24(30)23-20-11-16(8-9-22(20)28-29-23)21-14-26-13-17-5-1-2-7-19(17)21;29-23(26-12-15-4-3-9-24-11-15)22-19-10-16(7-8-21(19)27-28-22)20-14-25-13-17-5-1-2-6-18(17)20/h1-11,13-14H,(H,27,30)(H,28,29);1-11,13-14H,12H2,(H,26,29)(H,27,28).
What are the key properties of N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide?
N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide has a molecular weight of 768.84 g/mol, XLogP of 9.01, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-5-isoquinolin-4-yl-1H-indazole-3-carboxamide;5-isoquinolin-4-yl-N-(pyridin-3-ylmethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 69074887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).