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

C28H27F3N8O3 — CID 126670807

IUPAC(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H27F3N8O3/c1-15(40)25-19-8-17(18-11-32-16(2)33-12-18)4-5-20(19)38(36-25)13-24(41)39-21(9-27(3)10-22(27)39)26(42)34-23-6-7-37(35-23)14-28(29,30)31/h4-8,11-12,21-22H,9-10,13-14H2,1-3H3,(H,34,35,42)/t21-,22?,27-/m0/s1
InChIKeyBZCSBICEIONGJV-OOJDHBDPSA-N
MW580.57 g/mol
LogP3.78
Rot. Bonds7

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

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126670807) has the molecular formula C28H27F3N8O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126670807
Molecular FormulaC28H27F3N8O3
Molecular Weight580.57 g/mol
Exact Mass580.22
IUPAC Name(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H27F3N8O3/c1-15(40)25-19-8-17(18-11-32-16(2)33-12-18)4-5-20(19)38(36-25)13-24(41)39-21(9-27(3)10-22(27)39)26(42)34-23-6-7-37(35-23)14-28(29,30)31/h4-8,11-12,21-22H,9-10,13-14H2,1-3H3,(H,34,35,42)/t21-,22?,27-/m0/s1
InChIKeyBZCSBICEIONGJV-OOJDHBDPSA-N
XLogP3.78
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126670807) is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BZCSBICEIONGJV-OOJDHBDPSA-N. The full InChI is InChI=1S/C28H27F3N8O3/c1-15(40)25-19-8-17(18-11-32-16(2)33-12-18)4-5-20(19)38(36-25)13-24(41)39-21(9-27(3)10-22(27)39)26(42)34-23-6-7-37(35-23)14-28(29,30)31/h4-8,11-12,21-22H,9-10,13-14H2,1-3H3,(H,34,35,42)/t21-,22?,27-/m0/s1.
What are the key properties of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126670807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).