(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H25F3N8O3 — CID 126642790

IUPAC(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25F3N8O3/c1-14(39)24-20-7-16(18-9-31-15(2)32-10-18)3-4-21(20)38(35-24)12-23(40)37-11-17-8-19(17)25(37)26(41)33-22-5-6-36(34-22)13-27(28,29)30/h3-7,9-10,17,19,25H,8,11-13H2,1-2H3,(H,33,34,41)/t17-,19-,25+/m1/s1
InChIKeyUNQZSLWAOMKHKP-IZJXBPLLSA-N
MW566.54 g/mol
LogP3.25
Rot. Bonds7

About (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 126642790) has the molecular formula C27H25F3N8O3 and a molecular weight of 566.54 g/mol. Its IUPAC name is (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID126642790
Molecular FormulaC27H25F3N8O3
Molecular Weight566.54 g/mol
Exact Mass566.20
IUPAC Name(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25F3N8O3/c1-14(39)24-20-7-16(18-9-31-15(2)32-10-18)3-4-21(20)38(35-24)12-23(40)37-11-17-8-19(17)25(37)26(41)33-22-5-6-36(34-22)13-27(28,29)30/h3-7,9-10,17,19,25H,8,11-13H2,1-2H3,(H,33,34,41)/t17-,19-,25+/m1/s1
InChIKeyUNQZSLWAOMKHKP-IZJXBPLLSA-N
XLogP3.25
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-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-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 126642790) is (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UNQZSLWAOMKHKP-IZJXBPLLSA-N. The full InChI is InChI=1S/C27H25F3N8O3/c1-14(39)24-20-7-16(18-9-31-15(2)32-10-18)3-4-21(20)38(35-24)12-23(40)37-11-17-8-19(17)25(37)26(41)33-22-5-6-36(34-22)13-27(28,29)30/h3-7,9-10,17,19,25H,8,11-13H2,1-2H3,(H,33,34,41)/t17-,19-,25+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 566.54 g/mol, XLogP of 3.25, 7 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-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 126642790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).