1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C33H32F3N7O3 — CID 168939109

IUPAC1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(C)CC2C(=O)Nc2nc(C(F)(F)F)ccc2C)c2c(C)cc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C33H32F3N7O3/c1-17-8-26(32(46)39-31-18(2)6-7-27(38-31)33(34,35)36)42(13-17)29(45)16-41-15-25(21(5)44)24-11-22(9-19(3)30(24)41)23-12-37-28-10-20(4)40-43(28)14-23/h6-7,9-12,14-15,17,26H,8,13,16H2,1-5H3,(H,38,39,46)
InChIKeyIQTCEEAYRZLWER-UHFFFAOYSA-N
MW631.66 g/mol
LogP5.77
Rot. Bonds6

About 1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 168939109) has the molecular formula C33H32F3N7O3 and a molecular weight of 631.66 g/mol. Its IUPAC name is 1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID168939109
Molecular FormulaC33H32F3N7O3
Molecular Weight631.66 g/mol
Exact Mass631.25
IUPAC Name1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(C)CC2C(=O)Nc2nc(C(F)(F)F)ccc2C)c2c(C)cc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C33H32F3N7O3/c1-17-8-26(32(46)39-31-18(2)6-7-27(38-31)33(34,35)36)42(13-17)29(45)16-41-15-25(21(5)44)24-11-22(9-19(3)30(24)41)23-12-37-28-10-20(4)40-43(28)14-23/h6-7,9-12,14-15,17,26H,8,13,16H2,1-5H3,(H,38,39,46)
InChIKeyIQTCEEAYRZLWER-UHFFFAOYSA-N
XLogP5.77
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 168939109) is 1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(C)CC2C(=O)Nc2nc(C(F)(F)F)ccc2C)c2c(C)cc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of 1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is IQTCEEAYRZLWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O3/c1-17-8-26(32(46)39-31-18(2)6-7-27(38-31)33(34,35)36)42(13-17)29(45)16-41-15-25(21(5)44)24-11-22(9-19(3)30(24)41)23-12-37-28-10-20(4)40-43(28)14-23/h6-7,9-12,14-15,17,26H,8,13,16H2,1-5H3,(H,38,39,46).
What are the key properties of 1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 631.66 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168939109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).