(3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid

C32H31FN6O4 — CID 135363177

IUPAC(3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid
SMILESC=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)O)C3)nc(-c3cccc(F)c3)nc12
InChIInChI=1S/C32H31FN6O4/c1-18(2)24-17-34-39-28(24)35-27(19-9-8-10-20(33)15-19)36-29(39)37(31(42)43-32(3,4)5)21-13-14-26-23(16-21)22-11-6-7-12-25(22)38(26)30(40)41/h6-12,15,17,21H,1,13-14,16H2,2-5H3,(H,40,41)/t21-/m1/s1
InChIKeyCASAHIZFAYHUMH-OAQYLSRUSA-N
MW582.64 g/mol
LogP6.74
Rot. Bonds4

About (3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid

(3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid (PubChem CID 135363177) has the molecular formula C32H31FN6O4 and a molecular weight of 582.64 g/mol. Its IUPAC name is (3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid
PubChem CID135363177
Molecular FormulaC32H31FN6O4
Molecular Weight582.64 g/mol
Exact Mass582.24
IUPAC Name(3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid
SMILESC=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)O)C3)nc(-c3cccc(F)c3)nc12
InChIInChI=1S/C32H31FN6O4/c1-18(2)24-17-34-39-28(24)35-27(19-9-8-10-20(33)15-19)36-29(39)37(31(42)43-32(3,4)5)21-13-14-26-23(16-21)22-11-6-7-12-25(22)38(26)30(40)41/h6-12,15,17,21H,1,13-14,16H2,2-5H3,(H,40,41)/t21-/m1/s1
InChIKeyCASAHIZFAYHUMH-OAQYLSRUSA-N
XLogP6.74
TPSA114.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid (CID 135363177) is (3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid is C=C(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)O)C3)nc(-c3cccc(F)c3)nc12.
What is the InChIKey of (3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid?
The InChIKey is CASAHIZFAYHUMH-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H31FN6O4/c1-18(2)24-17-34-39-28(24)35-27(19-9-8-10-20(33)15-19)36-29(39)37(31(42)43-32(3,4)5)21-13-14-26-23(16-21)22-11-6-7-12-25(22)38(26)30(40)41/h6-12,15,17,21H,1,13-14,16H2,2-5H3,(H,40,41)/t21-/m1/s1.
What are the key properties of (3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid?
(3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid has a molecular weight of 582.64 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid is sourced from PubChem (CID 135363177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).