(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H35FN6O3 — CID 166071346

IUPAC(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)N[C@@H](C)C(F)=C(C)C)c2c(C)cc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C32H35FN6O3/c1-16(2)29(33)19(5)35-32(42)31-24-10-22(24)12-38(31)28(41)15-37-14-26(20(6)40)25-9-21(7-17(3)30(25)37)23-11-34-27-8-18(4)36-39(27)13-23/h7-9,11,13-14,19,22,24,31H,10,12,15H2,1-6H3,(H,35,42)/t19-,22+,24+,31-/m0/s1
InChIKeyYETIEOPXSJCRFH-KHKRWTKWSA-N
MW570.67 g/mol
LogP4.79
Rot. Bonds7

About (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166071346) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166071346
Molecular FormulaC32H35FN6O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC Name(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)N[C@@H](C)C(F)=C(C)C)c2c(C)cc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C32H35FN6O3/c1-16(2)29(33)19(5)35-32(42)31-24-10-22(24)12-38(31)28(41)15-37-14-26(20(6)40)25-9-21(7-17(3)30(25)37)23-11-34-27-8-18(4)36-39(27)13-23/h7-9,11,13-14,19,22,24,31H,10,12,15H2,1-6H3,(H,35,42)/t19-,22+,24+,31-/m0/s1
InChIKeyYETIEOPXSJCRFH-KHKRWTKWSA-N
XLogP4.79
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166071346) is (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)N[C@@H](C)C(F)=C(C)C)c2c(C)cc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is YETIEOPXSJCRFH-KHKRWTKWSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-16(2)29(33)19(5)35-32(42)31-24-10-22(24)12-38(31)28(41)15-37-14-26(20(6)40)25-9-21(7-17(3)30(25)37)23-11-34-27-8-18(4)36-39(27)13-23/h7-9,11,13-14,19,22,24,31H,10,12,15H2,1-6H3,(H,35,42)/t19-,22+,24+,31-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166071346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).