(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H30FN5O3 — CID 139310386

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC(F)=C(C)C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H30FN5O3/c1-15(2)23(29)12-32-28(37)26-9-19-8-25(19)34(26)27(36)14-33-13-22(16(3)35)21-7-18(5-6-24(21)33)20-10-30-17(4)31-11-20/h5-7,10-11,13,19,25-26H,8-9,12,14H2,1-4H3,(H,32,37)/t19-,25-,26+/m1/s1
InChIKeyPKPUFFUEXZGROQ-BAEUJYSMSA-N
MW503.58 g/mol
LogP3.98
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 139310386) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID139310386
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC(F)=C(C)C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H30FN5O3/c1-15(2)23(29)12-32-28(37)26-9-19-8-25(19)34(26)27(36)14-33-13-22(16(3)35)21-7-18(5-6-24(21)33)20-10-30-17(4)31-11-20/h5-7,10-11,13,19,25-26H,8-9,12,14H2,1-4H3,(H,32,37)/t19-,25-,26+/m1/s1
InChIKeyPKPUFFUEXZGROQ-BAEUJYSMSA-N
XLogP3.98
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 139310386) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-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)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC(F)=C(C)C)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is PKPUFFUEXZGROQ-BAEUJYSMSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-15(2)23(29)12-32-28(37)26-9-19-8-25(19)34(26)27(36)14-33-13-22(16(3)35)21-7-18(5-6-24(21)33)20-10-30-17(4)31-11-20/h5-7,10-11,13,19,25-26H,8-9,12,14H2,1-4H3,(H,32,37)/t19-,25-,26+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 139310386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).