(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H28BrN7O4 — CID 146404871

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3cncc(Br)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(CO)nc3)cc12
InChIInChI=1S/C29H28BrN7O4/c1-15-4-17(18-8-32-25(14-38)33-9-18)5-19-20(16(2)39)12-36(27(15)19)13-26(40)37-21(6-29(3)7-22(29)37)28(41)35-24-11-31-10-23(30)34-24/h4-5,8-12,21-22,38H,6-7,13-14H2,1-3H3,(H,34,35,41)/t21-,22+,29-/m0/s1
InChIKeyVDTDRWPWMQXKQZ-KERYWQKISA-N
MW618.49 g/mol
LogP3.67
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 146404871) has the molecular formula C29H28BrN7O4 and a molecular weight of 618.49 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-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-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID146404871
Molecular FormulaC29H28BrN7O4
Molecular Weight618.49 g/mol
Exact Mass617.14
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3cncc(Br)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(CO)nc3)cc12
InChIInChI=1S/C29H28BrN7O4/c1-15-4-17(18-8-32-25(14-38)33-9-18)5-19-20(16(2)39)12-36(27(15)19)13-26(40)37-21(6-29(3)7-22(29)37)28(41)35-24-11-31-10-23(30)34-24/h4-5,8-12,21-22,38H,6-7,13-14H2,1-3H3,(H,34,35,41)/t21-,22+,29-/m0/s1
InChIKeyVDTDRWPWMQXKQZ-KERYWQKISA-N
XLogP3.67
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-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-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-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-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 146404871) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-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-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-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-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3cncc(Br)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(CO)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VDTDRWPWMQXKQZ-KERYWQKISA-N. The full InChI is InChI=1S/C29H28BrN7O4/c1-15-4-17(18-8-32-25(14-38)33-9-18)5-19-20(16(2)39)12-36(27(15)19)13-26(40)37-21(6-29(3)7-22(29)37)28(41)35-24-11-31-10-23(30)34-24/h4-5,8-12,21-22,38H,6-7,13-14H2,1-3H3,(H,34,35,41)/t21-,22+,29-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 618.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(hydroxymethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 146404871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).