1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid

C20H18F2N4O2 — CID 147731695

IUPAC1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C20H18F2N4O2/c1-11-12(6-23-19(24-11)26-9-15-16(10-26)20(15,21)22)7-25-8-14(18(27)28)13-4-2-3-5-17(13)25/h2-6,8,15-16H,7,9-10H2,1H3,(H,27,28)
InChIKeyGYNZIBIWQSFLHK-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.19
Rot. Bonds4

About 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid

1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid (PubChem CID 147731695) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid
PubChem CID147731695
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C20H18F2N4O2/c1-11-12(6-23-19(24-11)26-9-15-16(10-26)20(15,21)22)7-25-8-14(18(27)28)13-4-2-3-5-17(13)25/h2-6,8,15-16H,7,9-10H2,1H3,(H,27,28)
InChIKeyGYNZIBIWQSFLHK-UHFFFAOYSA-N
XLogP3.19
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-3-methylpyrazole-4-carboxylic acid
CID 146392242
3-(5-benzyl-4-methylpyrimidin-2-yl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane
CID 172679487
ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]imidazole-4-carboxylate
CID 146392266
1-(naphthalen-1-ylmethyl)indole-3-carboxylic acid
CID 91690124
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carboxylic acid
CID 114346298
7-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 156826189
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid
CID 54957599
4-methyl-2-(3-phenylpyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 83178302
2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid
CID 103534362
4-methyl-2-(3-methylpyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 83181005
lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 162326679

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid?
The IUPAC name of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid (CID 147731695) is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid?
The InChIKey is GYNZIBIWQSFLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-11-12(6-23-19(24-11)26-9-15-16(10-26)20(15,21)22)7-25-8-14(18(27)28)13-4-2-3-5-17(13)25/h2-6,8,15-16H,7,9-10H2,1H3,(H,27,28).
What are the key properties of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid?
1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid has a molecular weight of 384.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]indole-3-carboxylic acid is sourced from PubChem (CID 147731695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).