(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H30N8O3 — CID 146422904

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)C1(CC(=O)N2[C@H](C(=O)NCc3ncccn3)C[C@@]3(C)C[C@@H]23)N=Nc2c(C)cc(-c3cnc(C)nc3)cc21
InChIInChI=1S/C29H30N8O3/c1-16-8-19(20-13-32-18(3)33-14-20)9-21-26(16)35-36-29(21,17(2)38)12-25(39)37-22(10-28(4)11-23(28)37)27(40)34-15-24-30-6-5-7-31-24/h5-9,13-14,22-23H,10-12,15H2,1-4H3,(H,34,40)/t22-,23+,28-,29?/m0/s1
InChIKeyMZSNXRIIRFENPM-UONNZFJPSA-N
MW538.61 g/mol
LogP3.52
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 146422904) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID146422904
Molecular FormulaC29H30N8O3
Molecular Weight538.61 g/mol
Exact Mass538.24
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)C1(CC(=O)N2[C@H](C(=O)NCc3ncccn3)C[C@@]3(C)C[C@@H]23)N=Nc2c(C)cc(-c3cnc(C)nc3)cc21
InChIInChI=1S/C29H30N8O3/c1-16-8-19(20-13-32-18(3)33-14-20)9-21-26(16)35-36-29(21,17(2)38)12-25(39)37-22(10-28(4)11-23(28)37)27(40)34-15-24-30-6-5-7-31-24/h5-9,13-14,22-23H,10-12,15H2,1-4H3,(H,34,40)/t22-,23+,28-,29?/m0/s1
InChIKeyMZSNXRIIRFENPM-UONNZFJPSA-N
XLogP3.52
TPSA142.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 146422904) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)C1(CC(=O)N2[C@H](C(=O)NCc3ncccn3)C[C@@]3(C)C[C@@H]23)N=Nc2c(C)cc(-c3cnc(C)nc3)cc21.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MZSNXRIIRFENPM-UONNZFJPSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-16-8-19(20-13-32-18(3)33-14-20)9-21-26(16)35-36-29(21,17(2)38)12-25(39)37-22(10-28(4)11-23(28)37)27(40)34-15-24-30-6-5-7-31-24/h5-9,13-14,22-23H,10-12,15H2,1-4H3,(H,34,40)/t22-,23+,28-,29?/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-3-yl]acetyl]-5-methyl-N-(pyrimidin-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 146422904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).