4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid

C21H22F3N7O3 — CID 91295912

IUPAC4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccnc(C(F)(F)F)c1)c1ncnc2c(NCC3CCC(C(=O)O)CC3)n[nH]c12
InChIInChI=1S/C21H22F3N7O3/c22-21(23,24)14-7-12(5-6-25-14)9-27-19(32)17-15-16(28-10-29-17)18(31-30-15)26-8-11-1-3-13(4-2-11)20(33)34/h5-7,10-11,13H,1-4,8-9H2,(H,27,32)(H,33,34)(H2,26,30,31)
InChIKeyPWIJJJRCBXSXNX-UHFFFAOYSA-N
MW477.45 g/mol
LogP3.00
Rot. Bonds7

About 4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 91295912) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID91295912
Molecular FormulaC21H22F3N7O3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccnc(C(F)(F)F)c1)c1ncnc2c(NCC3CCC(C(=O)O)CC3)n[nH]c12
InChIInChI=1S/C21H22F3N7O3/c22-21(23,24)14-7-12(5-6-25-14)9-27-19(32)17-15-16(28-10-29-17)18(31-30-15)26-8-11-1-3-13(4-2-11)20(33)34/h5-7,10-11,13H,1-4,8-9H2,(H,27,32)(H,33,34)(H2,26,30,31)
InChIKeyPWIJJJRCBXSXNX-UHFFFAOYSA-N
XLogP3.00
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 91295912) is 4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCc1ccnc(C(F)(F)F)c1)c1ncnc2c(NCC3CCC(C(=O)O)CC3)n[nH]c12.
What is the InChIKey of 4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PWIJJJRCBXSXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c22-21(23,24)14-7-12(5-6-25-14)9-27-19(32)17-15-16(28-10-29-17)18(31-30-15)26-8-11-1-3-13(4-2-11)20(33)34/h5-7,10-11,13H,1-4,8-9H2,(H,27,32)(H,33,34)(H2,26,30,31).
What are the key properties of 4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 477.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91295912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).