(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H33FN6O3 — CID 126643306

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@@H](C)C(F)=C(C)C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H33FN6O3/c1-15(2)26(30)16(3)33-28(39)23-10-29(6)11-24(29)36(23)25(38)14-35-22-8-7-19(20-12-31-18(5)32-13-20)9-21(22)27(34-35)17(4)37/h7-9,12-13,16,23-24H,10-11,14H2,1-6H3,(H,33,39)/t16-,23-,24+,29-/m0/s1
InChIKeyHDEACIXBHXLZFY-HFHNTYOASA-N
MW532.62 g/mol
LogP4.15
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126643306) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126643306
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@@H](C)C(F)=C(C)C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H33FN6O3/c1-15(2)26(30)16(3)33-28(39)23-10-29(6)11-24(29)36(23)25(38)14-35-22-8-7-19(20-12-31-18(5)32-13-20)9-21(22)27(34-35)17(4)37/h7-9,12-13,16,23-24H,10-11,14H2,1-6H3,(H,33,39)/t16-,23-,24+,29-/m0/s1
InChIKeyHDEACIXBHXLZFY-HFHNTYOASA-N
XLogP4.15
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126643306) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@@H](C)C(F)=C(C)C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HDEACIXBHXLZFY-HFHNTYOASA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-15(2)26(30)16(3)33-28(39)23-10-29(6)11-24(29)36(23)25(38)14-35-22-8-7-19(20-12-31-18(5)32-13-20)9-21(22)27(34-35)17(4)37/h7-9,12-13,16,23-24H,10-11,14H2,1-6H3,(H,33,39)/t16-,23-,24+,29-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126643306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).