(1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide

C34H33F3N8O3 — CID 167316810

IUPAC(1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)CC[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C34H33F3N8O3/c1-17-6-7-25(34(35,36)37)39-31(17)40-32(48)24-8-9-33(5)13-26(33)45(24)28(47)16-44-30-18(2)10-21(12-23(30)29(42-44)20(4)46)22-14-38-27-11-19(3)41-43(27)15-22/h6-7,10-12,14-15,24,26H,8-9,13,16H2,1-5H3,(H,39,40,48)/t24-,26+,33-/m0/s1
InChIKeyVQOWFMZLLYVDGL-SVGJTRDOSA-N
MW658.69 g/mol
LogP5.70
Rot. Bonds6

About (1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide

(1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide (PubChem CID 167316810) has the molecular formula C34H33F3N8O3 and a molecular weight of 658.69 g/mol. Its IUPAC name is (1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide
PubChem CID167316810
Molecular FormulaC34H33F3N8O3
Molecular Weight658.69 g/mol
Exact Mass658.26
IUPAC Name(1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)CC[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C34H33F3N8O3/c1-17-6-7-25(34(35,36)37)39-31(17)40-32(48)24-8-9-33(5)13-26(33)45(24)28(47)16-44-30-18(2)10-21(12-23(30)29(42-44)20(4)46)22-14-38-27-11-19(3)41-43(27)15-22/h6-7,10-12,14-15,24,26H,8-9,13,16H2,1-5H3,(H,39,40,48)/t24-,26+,33-/m0/s1
InChIKeyVQOWFMZLLYVDGL-SVGJTRDOSA-N
XLogP5.70
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide?
The IUPAC name of (1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide (CID 167316810) is (1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)CC[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide?
The InChIKey is VQOWFMZLLYVDGL-SVGJTRDOSA-N. The full InChI is InChI=1S/C34H33F3N8O3/c1-17-6-7-25(34(35,36)37)39-31(17)40-32(48)24-8-9-33(5)13-26(33)45(24)28(47)16-44-30-18(2)10-21(12-23(30)29(42-44)20(4)46)22-14-38-27-11-19(3)41-43(27)15-22/h6-7,10-12,14-15,24,26H,8-9,13,16H2,1-5H3,(H,39,40,48)/t24-,26+,33-/m0/s1.
What are the key properties of (1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide?
(1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide has a molecular weight of 658.69 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-6-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[4.1.0]heptane-3-carboxamide is sourced from PubChem (CID 167316810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).