(5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C28H34N6O3 — CID 177302840

IUPAC(5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)C(=O)Nc1ccc(CNC(=O)c2nn(C)c3c2C[C@H](c2ccc(C(=O)N(C)C)cc2)CC3)cc1
InChIInChI=1S/C28H34N6O3/c1-32(2)27(36)20-10-8-19(9-11-20)21-12-15-24-23(16-21)25(31-34(24)5)26(35)29-17-18-6-13-22(14-7-18)30-28(37)33(3)4/h6-11,13-14,21H,12,15-17H2,1-5H3,(H,29,35)(H,30,37)/t21-/m1/s1
InChIKeyNVWRBXXPCBVKLB-OAQYLSRUSA-N
MW502.62 g/mol
LogP3.42
Rot. Bonds6

About (5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

(5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 177302840) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is (5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID177302840
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name(5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)C(=O)Nc1ccc(CNC(=O)c2nn(C)c3c2C[C@H](c2ccc(C(=O)N(C)C)cc2)CC3)cc1
InChIInChI=1S/C28H34N6O3/c1-32(2)27(36)20-10-8-19(9-11-20)21-12-15-24-23(16-21)25(31-34(24)5)26(35)29-17-18-6-13-22(14-7-18)30-28(37)33(3)4/h6-11,13-14,21H,12,15-17H2,1-5H3,(H,29,35)(H,30,37)/t21-/m1/s1
InChIKeyNVWRBXXPCBVKLB-OAQYLSRUSA-N
XLogP3.42
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 177302840) is (5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is CN(C)C(=O)Nc1ccc(CNC(=O)c2nn(C)c3c2C[C@H](c2ccc(C(=O)N(C)C)cc2)CC3)cc1.
What is the InChIKey of (5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is NVWRBXXPCBVKLB-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-32(2)27(36)20-10-8-19(9-11-20)21-12-15-24-23(16-21)25(31-34(24)5)26(35)29-17-18-6-13-22(14-7-18)30-28(37)33(3)4/h6-11,13-14,21H,12,15-17H2,1-5H3,(H,29,35)(H,30,37)/t21-/m1/s1.
What are the key properties of (5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[[4-(dimethylcarbamoylamino)phenyl]methyl]-5-[4-(dimethylcarbamoyl)phenyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 177302840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).