5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide

C27H29N7O3 — CID 177155491

IUPAC5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C3CC4CC(C3)N4)c(N)c2C(N)=O)c2cc[nH]c12
InChIInChI=1S/C27H29N7O3/c1-37-21-5-3-2-4-20(21)27(36)31-13-14-6-7-18(19-8-9-30-23(14)19)24-22(26(29)35)25(28)34(33-24)17-11-15-10-16(12-17)32-15/h2-9,15-17,30,32H,10-13,28H2,1H3,(H2,29,35)(H,31,36)
InChIKeyLAGRVWKITCQGNE-UHFFFAOYSA-N
MW499.58 g/mol
LogP2.72
Rot. Bonds7

About 5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide

5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide (PubChem CID 177155491) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide
PubChem CID177155491
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C3CC4CC(C3)N4)c(N)c2C(N)=O)c2cc[nH]c12
InChIInChI=1S/C27H29N7O3/c1-37-21-5-3-2-4-20(21)27(36)31-13-14-6-7-18(19-8-9-30-23(14)19)24-22(26(29)35)25(28)34(33-24)17-11-15-10-16(12-17)32-15/h2-9,15-17,30,32H,10-13,28H2,1H3,(H2,29,35)(H,31,36)
InChIKeyLAGRVWKITCQGNE-UHFFFAOYSA-N
XLogP2.72
TPSA153.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide (CID 177155491) is 5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide is COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CC4CC(C3)N4)c(N)c2C(N)=O)c2cc[nH]c12.
What is the InChIKey of 5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide?
The InChIKey is LAGRVWKITCQGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-37-21-5-3-2-4-20(21)27(36)31-13-14-6-7-18(19-8-9-30-23(14)19)24-22(26(29)35)25(28)34(33-24)17-11-15-10-16(12-17)32-15/h2-9,15-17,30,32H,10-13,28H2,1H3,(H2,29,35)(H,31,36).
What are the key properties of 5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide?
5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-azabicyclo[3.1.1]heptan-3-yl)-3-[7-[[(2-methoxybenzoyl)amino]methyl]-1H-indol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 177155491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).