(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H32F3N7O4 — CID 156837650

IUPAC(1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOCc1ccc(C(F)(F)F)nc1NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)Cn1cc(C(C)=O)c2cc(-c3cnc4cc(C)nn4c3)cc(C)c21
InChIInChI=1S/C34H32F3N7O4/c1-17-7-21(23-11-38-28-8-18(2)41-44(28)13-23)9-25-26(19(3)45)14-42(30(17)25)15-29(46)43-12-22-10-24(22)31(43)33(47)40-32-20(16-48-4)5-6-27(39-32)34(35,36)37/h5-9,11,13-14,22,24,31H,10,12,15-16H2,1-4H3,(H,39,40,47)/t22-,24-,31+/m1/s1
InChIKeyZMSJEKNCLNERNT-ZYVYTZIESA-N
MW659.67 g/mol
LogP5.22
Rot. Bonds8

About (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 156837650) has the molecular formula C34H32F3N7O4 and a molecular weight of 659.67 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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID156837650
Molecular FormulaC34H32F3N7O4
Molecular Weight659.67 g/mol
Exact Mass659.25
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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOCc1ccc(C(F)(F)F)nc1NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)Cn1cc(C(C)=O)c2cc(-c3cnc4cc(C)nn4c3)cc(C)c21
InChIInChI=1S/C34H32F3N7O4/c1-17-7-21(23-11-38-28-8-18(2)41-44(28)13-23)9-25-26(19(3)45)14-42(30(17)25)15-29(46)43-12-22-10-24(22)31(43)33(47)40-32-20(16-48-4)5-6-27(39-32)34(35,36)37/h5-9,11,13-14,22,24,31H,10,12,15-16H2,1-4H3,(H,39,40,47)/t22-,24-,31+/m1/s1
InChIKeyZMSJEKNCLNERNT-ZYVYTZIESA-N
XLogP5.22
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

CID 126622866
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CID 126622930
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CID 126622958
CID 126622958
CID 126622964
CID 126622964
CID 126623153
CID 126623153
CID 126623187
CID 126623187
CID 126623213
CID 126623213
CID 126623256
CID 126623256
CID 126623379
CID 126623379
CID 126623527
CID 126623527
CID 126623540
CID 126623540
CID 126642790
CID 126642790

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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 156837650) is (1R,2S,5S)-3-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is COCc1ccc(C(F)(F)F)nc1NC(=O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)Cn1cc(C(C)=O)c2cc(-c3cnc4cc(C)nn4c3)cc(C)c21.
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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ZMSJEKNCLNERNT-ZYVYTZIESA-N. The full InChI is InChI=1S/C34H32F3N7O4/c1-17-7-21(23-11-38-28-8-18(2)41-44(28)13-23)9-25-26(19(3)45)14-42(30(17)25)15-29(46)43-12-22-10-24(22)31(43)33(47)40-32-20(16-48-4)5-6-27(39-32)34(35,36)37/h5-9,11,13-14,22,24,31H,10,12,15-16H2,1-4H3,(H,39,40,47)/t22-,24-,31+/m1/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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 659.67 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-(methoxymethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 156837650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).