[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone

C31H38N8O3 — CID 67981186

IUPAC[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC1(C)C(N)CCN1c1ccc2c(c1)c(-c1cn(-c3ccc(C(=O)N4CCOCC4)cc3)nn1)nn2C1CCCCO1
InChIInChI=1S/C31H38N8O3/c1-31(2)27(32)12-13-37(31)23-10-11-26-24(19-23)29(34-39(26)28-5-3-4-16-42-28)25-20-38(35-33-25)22-8-6-21(7-9-22)30(40)36-14-17-41-18-15-36/h6-11,19-20,27-28H,3-5,12-18,32H2,1-2H3
InChIKeyZHQOMXUSFVNLSB-UHFFFAOYSA-N
MW570.70 g/mol
LogP3.77
Rot. Bonds5

About [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone

[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 67981186) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID67981186
Molecular FormulaC31H38N8O3
Molecular Weight570.70 g/mol
Exact Mass570.31
IUPAC Name[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESCC1(C)C(N)CCN1c1ccc2c(c1)c(-c1cn(-c3ccc(C(=O)N4CCOCC4)cc3)nn1)nn2C1CCCCO1
InChIInChI=1S/C31H38N8O3/c1-31(2)27(32)12-13-37(31)23-10-11-26-24(19-23)29(34-39(26)28-5-3-4-16-42-28)25-20-38(35-33-25)22-8-6-21(7-9-22)30(40)36-14-17-41-18-15-36/h6-11,19-20,27-28H,3-5,12-18,32H2,1-2H3
InChIKeyZHQOMXUSFVNLSB-UHFFFAOYSA-N
XLogP3.77
TPSA116.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid
CID 123619874
(4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170648983
1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone
CID 170648919
7-[4-[1-(oxan-2-yl)-5-pyridin-4-ylindazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 170649116
[4-[4-[5-[(3-hydroxyazetidin-1-yl)methyl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 57406020
[4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 123578316
[4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 88576132
7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 170649115
7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170648908
[1-cyclopropyl-3-(5-phenylpyrimidin-2-yl)indazol-5-yl]-morpholin-4-ylmethanone
CID 137367126
1-(oxan-2-yl)-3-[6-(pyrrolidine-1-carbonyl)naphthalen-2-yl]indazole-5-carbonitrile
CID 68908077
7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228324

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone (CID 67981186) is [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone is CC1(C)C(N)CCN1c1ccc2c(c1)c(-c1cn(-c3ccc(C(=O)N4CCOCC4)cc3)nn1)nn2C1CCCCO1.
What is the InChIKey of [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is ZHQOMXUSFVNLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3/c1-31(2)27(32)12-13-37(31)23-10-11-26-24(19-23)29(34-39(26)28-5-3-4-16-42-28)25-20-38(35-33-25)22-8-6-21(7-9-22)30(40)36-14-17-41-18-15-36/h6-11,19-20,27-28H,3-5,12-18,32H2,1-2H3.
What are the key properties of [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 570.70 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67981186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).